View in EDS

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Saved in:
Bibliographic Details
Title: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
Authors: Hwang W; Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.; Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, United States.; Department of Physics and Astronomy, Texas A&M University, College Station, Texas 77843, United States.; Center for AI and Natural Sciences, Korea Institute for Advanced Study, Seoul 02455, Republic of Korea., Austin SL; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Blondel A; Institut Pasteur, Université Paris Cité, CNRS UMR3825, Structural Bioinformatics Unit, 28 rue du Dr. Roux F-75015 Paris, France., Boittier ED; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., Boresch S; Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Wahringerstrasse 17, 1090 Vienna, Austria., Buck M; Department of Physiology and Biophysics, Case Western Reserve University, School of Medicine, Cleveland, Ohio 44106, United States., Buckner J; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Caflisch A; Department of Biochemistry, University of Zürich, CH-8057 Zürich, Switzerland., Chang HT; Institute of Bioinformatics and Systems Biology, National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan, ROC., Cheng X; Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China., Choi YK; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States., Chu JW; Institute of Bioinformatics and Systems Biology, Department of Biological Science and Technology, Institute of Molecular Medicine and Bioengineering, and Center for Intelligent Drug Systems and Smart Bio-devices (IDS2B), National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan, ROC., Crowley MF; Renewable Resources and Enabling Sciences Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Cui Q; Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States.; Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States.; Department of Biomedical Engineering, Boston University, 44 Cummington Mall, Boston, Massachusetts 02215, United States., Damjanovic A; Department of Biophysics, Johns Hopkins University, Baltimore, Maryland 21218, United States.; Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218, United States.; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Deng Y; Shanghai R&D Center, DP Technology, Ltd., Shanghai 201210, China., Devereux M; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., Ding X; Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States., Feig MF; Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States., Gao J; School of Chemical Biology & Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, Guangdong 518055, China.; Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, Guangdong 518055, China.; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States., Glowacki DR; CiTIUS Centro Singular de Investigación en Tecnoloxías Intelixentes da USC, 15705 Santiago de Compostela, Spain., Gonzales JE 2nd; Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Hamaneh MB; Department of Physiology and Biophysics, Case Western Reserve University, School of Medicine, Cleveland, Ohio 44106, United States., Harder ED; Schrodinger, Inc., New York, New York 10036, United States., Hayes RL; Department of Chemical and Biomolecular Engineering, University of California, Irvine, Irvine, California 92697, United States.; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States., Huang J; Key Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Westlake University, Hangzhou, Zhejiang 310024, China., Huang Y; College of Computer Engineering, Jimei University, Xiamen 361021, China., Hudson PS; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.; Medicine Design, Pfizer Inc., Cambridge, Massachusetts 02139, United States., Im W; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States., Islam SM; Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States., Jiang W; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States., Jones MR; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Käser S; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., Kearns FL; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Kern NR; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States., Klauda JB; Department of Chemical and Biomolecular Engineering, Institute for Physical Science and Technology, Biophysics Program, University of Maryland, College Park, Maryland 20742, United States., Lazaridis T; Department of Chemistry, City College of New York, New York, New York 10031, United States., Lee J; Disease Target Structure Research Center, Korea Research Institute of Bioscience and Biotechnology, Daejeon 34141, Republic of Korea.; Department of Bioinformatics, KRIBB School of Bioscience, University of Science and Technology, Daejeon 34141, Republic of Korea., Lemkul JA; Department of Biochemistry, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States., Liu X; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Luo Y; Department of Biotechnology and Pharmaceutical Sciences, College of Pharmacy, Western University of Health Sciences, Pomona, California 91766, United States., MacKerell AD Jr; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States., Major DT; Department of Chemistry and Institute for Nanotechnology & Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Israel., Meuwly M; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.; Department of Chemistry, Brown University, Providence, Rhode Island 02912, United States., Nam K; Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States., Nilsson L; Karolinska Institutet, Department of Biosciences and Nutrition, SE-14183 Huddinge, Sweden., Ovchinnikov V; Harvard University, Department of Chemistry and Chemical Biology, Cambridge, Massachusetts 02138, United States., Paci E; Dipartimento di Fisica e Astronomia, Universitá di Bologna, Bologna 40127, Italy., Park S; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States., Pastor RW; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Pittman AR; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Post CB; Borch Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, Indiana 47907, United States., Prasad S; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Pu J; Department of Chemistry and Chemical Biology, Indiana University Indianapolis, Indianapolis, Indiana 46202, United States., Qi Y; School of Pharmacy, Fudan University, Shanghai 201203, China., Rathinavelan T; Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Telangana State, 502284, India., Roe DR; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Roux B; Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States., Rowley CN; Department of Chemistry, Carleton University, Ottawa, Ontario K1S 5B6, Canada., Shen J; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States., Simmonett AC; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Sodt AJ; Eunice Kennedy Shriver National Institute of Child Health and Human Development, National Institutes of Health, Bethesda, Maryland 20892, United States., Töpfer K; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., Upadhyay M; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., van der Vaart A; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Vazquez-Salazar LI; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland., Venable RM; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Warrensford LC; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Woodcock HL; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States., Wu Y; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Brooks CL 3rd; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States., Brooks BR; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Karplus M; Harvard University, Department of Chemistry and Chemical Biology, Cambridge, Massachusetts 02138, United States.; Laboratoire de Chimie Biophysique, ISIS, Université de Strasbourg, 67000 Strasbourg, France.
Source: The journal of physical chemistry. B [J Phys Chem B] 2024 Oct 17; Vol. 128 (41), pp. 9976-10042. Date of Electronic Publication: 2024 Sep 20.
Publication Type: Journal Article; Review; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, N.I.H., Intramural
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE
Database: MEDLINE Ultimate
FullText Text:
  Availability: 0
Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 39303207
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AU" term="%22Hwang+W%22">Hwang W</searchLink>; Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.; Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, United States.; Department of Physics and Astronomy, Texas A&M University, College Station, Texas 77843, United States.; Center for AI and Natural Sciences, Korea Institute for Advanced Study, Seoul 02455, Republic of Korea.<br /><searchLink fieldCode="AU" term="%22Austin+SL%22">Austin SL</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Blondel+A%22">Blondel A</searchLink>; Institut Pasteur, Université Paris Cité, CNRS UMR3825, Structural Bioinformatics Unit, 28 rue du Dr. Roux F-75015 Paris, France.<br /><searchLink fieldCode="AU" term="%22Boittier+ED%22">Boittier ED</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Boresch+S%22">Boresch S</searchLink>; Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Wahringerstrasse 17, 1090 Vienna, Austria.<br /><searchLink fieldCode="AU" term="%22Buck+M%22">Buck M</searchLink>; Department of Physiology and Biophysics, Case Western Reserve University, School of Medicine, Cleveland, Ohio 44106, United States.<br /><searchLink fieldCode="AU" term="%22Buckner+J%22">Buckner J</searchLink>; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.<br /><searchLink fieldCode="AU" term="%22Caflisch+A%22">Caflisch A</searchLink>; Department of Biochemistry, University of Zürich, CH-8057 Zürich, Switzerland.<br /><searchLink fieldCode="AU" term="%22Chang+HT%22">Chang HT</searchLink>; Institute of Bioinformatics and Systems Biology, National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan, ROC.<br /><searchLink fieldCode="AU" term="%22Cheng+X%22">Cheng X</searchLink>; Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.<br /><searchLink fieldCode="AU" term="%22Choi+YK%22">Choi YK</searchLink>; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States.<br /><searchLink fieldCode="AU" term="%22Chu+JW%22">Chu JW</searchLink>; Institute of Bioinformatics and Systems Biology, Department of Biological Science and Technology, Institute of Molecular Medicine and Bioengineering, and Center for Intelligent Drug Systems and Smart Bio-devices (IDS2B), National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan, ROC.<br /><searchLink fieldCode="AU" term="%22Crowley+MF%22">Crowley MF</searchLink>; Renewable Resources and Enabling Sciences Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States.<br /><searchLink fieldCode="AU" term="%22Cui+Q%22">Cui Q</searchLink>; Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States.; Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States.; Department of Biomedical Engineering, Boston University, 44 Cummington Mall, Boston, Massachusetts 02215, United States.<br /><searchLink fieldCode="AU" term="%22Damjanovic+A%22">Damjanovic A</searchLink>; Department of Biophysics, Johns Hopkins University, Baltimore, Maryland 21218, United States.; Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218, United States.; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Deng+Y%22">Deng Y</searchLink>; Shanghai R&D Center, DP Technology, Ltd., Shanghai 201210, China.<br /><searchLink fieldCode="AU" term="%22Devereux+M%22">Devereux M</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Ding+X%22">Ding X</searchLink>; Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States.<br /><searchLink fieldCode="AU" term="%22Feig+MF%22">Feig MF</searchLink>; Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States.<br /><searchLink fieldCode="AU" term="%22Gao+J%22">Gao J</searchLink>; School of Chemical Biology & Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, Guangdong 518055, China.; Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, Guangdong 518055, China.; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.<br /><searchLink fieldCode="AU" term="%22Glowacki+DR%22">Glowacki DR</searchLink>; CiTIUS Centro Singular de Investigación en Tecnoloxías Intelixentes da USC, 15705 Santiago de Compostela, Spain.<br /><searchLink fieldCode="AU" term="%22Gonzales+JE+2nd%22">Gonzales JE 2nd</searchLink>; Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Hamaneh+MB%22">Hamaneh MB</searchLink>; Department of Physiology and Biophysics, Case Western Reserve University, School of Medicine, Cleveland, Ohio 44106, United States.<br /><searchLink fieldCode="AU" term="%22Harder+ED%22">Harder ED</searchLink>; Schrodinger, Inc., New York, New York 10036, United States.<br /><searchLink fieldCode="AU" term="%22Hayes+RL%22">Hayes RL</searchLink>; Department of Chemical and Biomolecular Engineering, University of California, Irvine, Irvine, California 92697, United States.; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States.<br /><searchLink fieldCode="AU" term="%22Huang+J%22">Huang J</searchLink>; Key Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Westlake University, Hangzhou, Zhejiang 310024, China.<br /><searchLink fieldCode="AU" term="%22Huang+Y%22">Huang Y</searchLink>; College of Computer Engineering, Jimei University, Xiamen 361021, China.<br /><searchLink fieldCode="AU" term="%22Hudson+PS%22">Hudson PS</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.; Medicine Design, Pfizer Inc., Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Im+W%22">Im W</searchLink>; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States.<br /><searchLink fieldCode="AU" term="%22Islam+SM%22">Islam SM</searchLink>; Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States.<br /><searchLink fieldCode="AU" term="%22Jiang+W%22">Jiang W</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Jones+MR%22">Jones MR</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Käser+S%22">Käser S</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Kearns+FL%22">Kearns FL</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Kern+NR%22">Kern NR</searchLink>; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States.<br /><searchLink fieldCode="AU" term="%22Klauda+JB%22">Klauda JB</searchLink>; Department of Chemical and Biomolecular Engineering, Institute for Physical Science and Technology, Biophysics Program, University of Maryland, College Park, Maryland 20742, United States.<br /><searchLink fieldCode="AU" term="%22Lazaridis+T%22">Lazaridis T</searchLink>; Department of Chemistry, City College of New York, New York, New York 10031, United States.<br /><searchLink fieldCode="AU" term="%22Lee+J%22">Lee J</searchLink>; Disease Target Structure Research Center, Korea Research Institute of Bioscience and Biotechnology, Daejeon 34141, Republic of Korea.; Department of Bioinformatics, KRIBB School of Bioscience, University of Science and Technology, Daejeon 34141, Republic of Korea.<br /><searchLink fieldCode="AU" term="%22Lemkul+JA%22">Lemkul JA</searchLink>; Department of Biochemistry, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States.<br /><searchLink fieldCode="AU" term="%22Liu+X%22">Liu X</searchLink>; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.<br /><searchLink fieldCode="AU" term="%22Luo+Y%22">Luo Y</searchLink>; Department of Biotechnology and Pharmaceutical Sciences, College of Pharmacy, Western University of Health Sciences, Pomona, California 91766, United States.<br /><searchLink fieldCode="AU" term="%22MacKerell+AD+Jr%22">MacKerell AD Jr</searchLink>; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.<br /><searchLink fieldCode="AU" term="%22Major+DT%22">Major DT</searchLink>; Department of Chemistry and Institute for Nanotechnology & Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Israel.<br /><searchLink fieldCode="AU" term="%22Meuwly+M%22">Meuwly M</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.; Department of Chemistry, Brown University, Providence, Rhode Island 02912, United States.<br /><searchLink fieldCode="AU" term="%22Nam+K%22">Nam K</searchLink>; Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States.<br /><searchLink fieldCode="AU" term="%22Nilsson+L%22">Nilsson L</searchLink>; Karolinska Institutet, Department of Biosciences and Nutrition, SE-14183 Huddinge, Sweden.<br /><searchLink fieldCode="AU" term="%22Ovchinnikov+V%22">Ovchinnikov V</searchLink>; Harvard University, Department of Chemistry and Chemical Biology, Cambridge, Massachusetts 02138, United States.<br /><searchLink fieldCode="AU" term="%22Paci+E%22">Paci E</searchLink>; Dipartimento di Fisica e Astronomia, Universitá di Bologna, Bologna 40127, Italy.<br /><searchLink fieldCode="AU" term="%22Park+S%22">Park S</searchLink>; Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States.<br /><searchLink fieldCode="AU" term="%22Pastor+RW%22">Pastor RW</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Pittman+AR%22">Pittman AR</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Post+CB%22">Post CB</searchLink>; Borch Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University, West Lafayette, Indiana 47907, United States.<br /><searchLink fieldCode="AU" term="%22Prasad+S%22">Prasad S</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Pu+J%22">Pu J</searchLink>; Department of Chemistry and Chemical Biology, Indiana University Indianapolis, Indianapolis, Indiana 46202, United States.<br /><searchLink fieldCode="AU" term="%22Qi+Y%22">Qi Y</searchLink>; School of Pharmacy, Fudan University, Shanghai 201203, China.<br /><searchLink fieldCode="AU" term="%22Rathinavelan+T%22">Rathinavelan T</searchLink>; Department of Biotechnology, Indian Institute of Technology Hyderabad, Kandi, Telangana State, 502284, India.<br /><searchLink fieldCode="AU" term="%22Roe+DR%22">Roe DR</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Roux+B%22">Roux B</searchLink>; Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.<br /><searchLink fieldCode="AU" term="%22Rowley+CN%22">Rowley CN</searchLink>; Department of Chemistry, Carleton University, Ottawa, Ontario K1S 5B6, Canada.<br /><searchLink fieldCode="AU" term="%22Shen+J%22">Shen J</searchLink>; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.<br /><searchLink fieldCode="AU" term="%22Simmonett+AC%22">Simmonett AC</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Sodt+AJ%22">Sodt AJ</searchLink>; Eunice Kennedy Shriver National Institute of Child Health and Human Development, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Töpfer+K%22">Töpfer K</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Upadhyay+M%22">Upadhyay M</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22van+der+Vaart+A%22">van der Vaart A</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Vazquez-Salazar+LI%22">Vazquez-Salazar LI</searchLink>; Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Venable+RM%22">Venable RM</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Warrensford+LC%22">Warrensford LC</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Woodcock+HL%22">Woodcock HL</searchLink>; Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.<br /><searchLink fieldCode="AU" term="%22Wu+Y%22">Wu Y</searchLink>; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.<br /><searchLink fieldCode="AU" term="%22Brooks+CL+3rd%22">Brooks CL 3rd</searchLink>; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.<br /><searchLink fieldCode="AU" term="%22Brooks+BR%22">Brooks BR</searchLink>; Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.<br /><searchLink fieldCode="AU" term="%22Karplus+M%22">Karplus M</searchLink>; Harvard University, Department of Chemistry and Chemical Biology, Cambridge, Massachusetts 02138, United States.; Laboratoire de Chimie Biophysique, ISIS, Université de Strasbourg, 67000 Strasbourg, France.
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22101157530%22">The journal of physical chemistry. B</searchLink> [J Phys Chem B] 2024 Oct 17; Vol. 128 (41), pp. 9976-10042. <i>Date of Electronic Publication: </i>2024 Sep 20.
– Name: TypePub
  Label: Publication Type
  Group: TypPub
  Data: Journal Article; Review; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, N.I.H., Intramural
– Name: TitleSource
  Label: Journal Info
  Group: Src
  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101157530 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1520-5207 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215205207%22">15205207 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem B <i>Subsets: </i>MEDLINE
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=39303207
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/acs.jpcb.4c04100
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        StartPage: 9976
    Titles:
      – TitleFull: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Hwang W
      – PersonEntity:
          Name:
            NameFull: Austin SL
      – PersonEntity:
          Name:
            NameFull: Blondel A
      – PersonEntity:
          Name:
            NameFull: Boittier ED
      – PersonEntity:
          Name:
            NameFull: Boresch S
      – PersonEntity:
          Name:
            NameFull: Buck M
      – PersonEntity:
          Name:
            NameFull: Buckner J
      – PersonEntity:
          Name:
            NameFull: Caflisch A
      – PersonEntity:
          Name:
            NameFull: Chang HT
      – PersonEntity:
          Name:
            NameFull: Cheng X
      – PersonEntity:
          Name:
            NameFull: Choi YK
      – PersonEntity:
          Name:
            NameFull: Chu JW
      – PersonEntity:
          Name:
            NameFull: Crowley MF
      – PersonEntity:
          Name:
            NameFull: Cui Q
      – PersonEntity:
          Name:
            NameFull: Damjanovic A
      – PersonEntity:
          Name:
            NameFull: Deng Y
      – PersonEntity:
          Name:
            NameFull: Devereux M
      – PersonEntity:
          Name:
            NameFull: Ding X
      – PersonEntity:
          Name:
            NameFull: Feig MF
      – PersonEntity:
          Name:
            NameFull: Gao J
      – PersonEntity:
          Name:
            NameFull: Glowacki DR
      – PersonEntity:
          Name:
            NameFull: Gonzales JE 2nd
      – PersonEntity:
          Name:
            NameFull: Hamaneh MB
      – PersonEntity:
          Name:
            NameFull: Harder ED
      – PersonEntity:
          Name:
            NameFull: Hayes RL
      – PersonEntity:
          Name:
            NameFull: Huang J
      – PersonEntity:
          Name:
            NameFull: Huang Y
      – PersonEntity:
          Name:
            NameFull: Hudson PS
      – PersonEntity:
          Name:
            NameFull: Im W
      – PersonEntity:
          Name:
            NameFull: Islam SM
      – PersonEntity:
          Name:
            NameFull: Jiang W
      – PersonEntity:
          Name:
            NameFull: Jones MR
      – PersonEntity:
          Name:
            NameFull: Käser S
      – PersonEntity:
          Name:
            NameFull: Kearns FL
      – PersonEntity:
          Name:
            NameFull: Kern NR
      – PersonEntity:
          Name:
            NameFull: Klauda JB
      – PersonEntity:
          Name:
            NameFull: Lazaridis T
      – PersonEntity:
          Name:
            NameFull: Lee J
      – PersonEntity:
          Name:
            NameFull: Lemkul JA
      – PersonEntity:
          Name:
            NameFull: Liu X
      – PersonEntity:
          Name:
            NameFull: Luo Y
      – PersonEntity:
          Name:
            NameFull: MacKerell AD Jr
      – PersonEntity:
          Name:
            NameFull: Major DT
      – PersonEntity:
          Name:
            NameFull: Meuwly M
      – PersonEntity:
          Name:
            NameFull: Nam K
      – PersonEntity:
          Name:
            NameFull: Nilsson L
      – PersonEntity:
          Name:
            NameFull: Ovchinnikov V
      – PersonEntity:
          Name:
            NameFull: Paci E
      – PersonEntity:
          Name:
            NameFull: Park S
      – PersonEntity:
          Name:
            NameFull: Pastor RW
      – PersonEntity:
          Name:
            NameFull: Pittman AR
      – PersonEntity:
          Name:
            NameFull: Post CB
      – PersonEntity:
          Name:
            NameFull: Prasad S
      – PersonEntity:
          Name:
            NameFull: Pu J
      – PersonEntity:
          Name:
            NameFull: Qi Y
      – PersonEntity:
          Name:
            NameFull: Rathinavelan T
      – PersonEntity:
          Name:
            NameFull: Roe DR
      – PersonEntity:
          Name:
            NameFull: Roux B
      – PersonEntity:
          Name:
            NameFull: Rowley CN
      – PersonEntity:
          Name:
            NameFull: Shen J
      – PersonEntity:
          Name:
            NameFull: Simmonett AC
      – PersonEntity:
          Name:
            NameFull: Sodt AJ
      – PersonEntity:
          Name:
            NameFull: Töpfer K
      – PersonEntity:
          Name:
            NameFull: Upadhyay M
      – PersonEntity:
          Name:
            NameFull: van der Vaart A
      – PersonEntity:
          Name:
            NameFull: Vazquez-Salazar LI
      – PersonEntity:
          Name:
            NameFull: Venable RM
      – PersonEntity:
          Name:
            NameFull: Warrensford LC
      – PersonEntity:
          Name:
            NameFull: Woodcock HL
      – PersonEntity:
          Name:
            NameFull: Wu Y
      – PersonEntity:
          Name:
            NameFull: Brooks CL 3rd
      – PersonEntity:
          Name:
            NameFull: Brooks BR
      – PersonEntity:
          Name:
            NameFull: Karplus M
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 17
              M: 10
              Text: 2024 Oct 17
              Type: published
              Y: 2024
          Identifiers:
            – Type: issn-electronic
              Value: 1520-5207
          Numbering:
            – Type: volume
              Value: 128
            – Type: issue
              Value: 41
          Titles:
            – TitleFull: The journal of physical chemistry. B
              Type: main
ResultId 1