Search Results - "Computational chemistry"

Structural elucidation and quantitative analysis of cinnamic acid derivatives using TIMS-MS, cyclodextrin adducts, and computational chemistry.

Authors: Sun X Qu Z Zhang D et al.

Source: Food chemistry [Food Chem] 2026 Apr 01; Vol. 507, pp. 148247. Date of Electronic Publication: 2026 Jan 31.

Publication Type: Journal Article; Evaluation Study

Journal Info: Publisher: Elsevier Applied Science Publishers Country of Publication: England NLM ID: 7702639 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-7072 (Electronic) Linking ISSN: 03088146 NLM ISO Abbreviation: Food Chem Subsets: MEDLINE

Chat-Driven Computational (Bio)chemistry: Using LLM Agents to Accelerate Bio- and Chemoinformatics.

Authors: Schott-Verdugo S Gohlke H

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Apr 13; Vol. 66 (7), pp. 3397-3401. Date of Electronic Publication: 2026 Mar 18.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry.

Authors: Schmid SP Seng H Kläy T et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Mar 09; Vol. 66 (5), pp. 2777-2790. Date of Electronic Publication: 2026 Feb 12.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Photoswitches for ion channel regulation: expanding the scope of phototherapy through computational chemistry.

Authors: Cholasseri R De S

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2026 Feb 25; Vol. 28 (8), pp. 5055-5071. Date of Electronic Publication: 2026 Feb 25.

Publication Type: Journal Article; Review

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE

Adaptive Transition-State Refinement with Learned Equilibrium Flows.

Authors: Darouich S Tong V Bien T et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Feb 23; Vol. 66 (4), pp. 2154-2165. Date of Electronic Publication: 2026 Feb 02.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Intelligent consensus-based QSAR modeling and virtual screening of dual inhibitors of 5HT1A/5HT7 serotonin receptors.

Authors: Bazrafshan R Asadollahi-Baboli M

Source: Computational biology and chemistry [Comput Biol Chem] 2026 Feb; Vol. 120 (Pt 1), pp. 108624. Date of Electronic Publication: 2025 Aug 13.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE

From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions.

Authors: Talmazan RA Chipot C

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Jan 26; Vol. 66 (2), pp. 994-1002. Date of Electronic Publication: 2026 Jan 05.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Task-specific pre-training for molecular property prediction.

Authors: Zhang W Wang Y Liu J et al.

Source: Briefings in bioinformatics [Brief Bioinform] 2026 Jan 07; Vol. 27 (1).

Publication Type: Journal Article

Journal Info: Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN: 1477-4054 (Electronic) Linking ISSN: 14675463 NLM ISO Abbreviation: Brief Bioinform Subsets: MEDLINE

Computational chemistry-based structure-guiding engineering of ω-transaminases to enhance catalytic activity and enantioselectivity toward bulky ketones.

Authors: Li Z Wang Y Huang K et al.

Source: International journal of biological macromolecules [Int J Biol Macromol] 2025 Nov; Vol. 331 (Pt 1), pp. 148070. Date of Electronic Publication: 2025 Oct 17.

Publication Type: Journal Article

Journal Info: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

Rethinking Retrosynthesis: Curriculum Learning Reshapes Transformer-Based Small-Molecule Reaction Prediction.

Authors: Sheshanarayana R You F

Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Oct 27; Vol. 65 (20), pp. 11047-11063. Date of Electronic Publication: 2025 Sep 26.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Deep learning algorithms applied to computational chemistry.

Authors: Guzman-Pando A Ramirez-Alonso G Arzate-Quintana C et al.

Source: Molecular diversity [Mol Divers] 2024 Aug; Vol. 28 (4), pp. 2375-2410. Date of Electronic Publication: 2023 Dec 27.

Publication Type: Journal Article; Review

Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.

Authors: Wang Y Li C Li Z et al.

Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jun 03; Vol. 29 (11). Date of Electronic Publication: 2024 Jun 03.

Publication Type: Journal Article; Review

Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

Quantum Computing for Photosensitizer Design in Photodynamic Therapy.

Authors: Zehr H Baiardi A Tacchino F et al.

Source: Annual review of biomedical data science [Annu Rev Biomed Data Sci] 2025 Aug; Vol. 8 (1), pp. 509-536. Date of Electronic Publication: 2025 May 01.

Publication Type: Journal Article; Review; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Annual Reviews Country of Publication: United States NLM ID: 101714020 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2574-3414 (Electronic) Linking ISSN: 25743414 NLM ISO Abbreviation: Annu Rev Biomed Data Sci Subsets: MEDLINE

Ab initio insights into hydrogen-rich polynuclear non-metallic superalkali cations.

Authors: Srivastava, Ambrish Kumar¹ (AUTHOR) ambrishphysics@gmail.com

Source: Frontiers in Chemistry. 2026, p1-9. 9p.

Cost-effective computation of CCSD(T) energies via fragmentation.

Authors: Sharma, Simran Gadre, Shridhar R. Maitra, Rahul et al.

Source: Discover Molecules (3004-9350). 6/7/2026, Vol. 3 Issue 1, p1-14. 14p.

Computational and experimental investigations of oxadiazinone reactivity with cyclooctynes and other dienophiles.

Authors: Josephson, Jason D. Morrill, Kaitlyn Bilodeau, Didier A. et al.

Source: Canadian Journal of Chemistry. 2026, Vol. 104 Issue 6, p495-504. 10p.

A Computational Investigation of the 15 N Chemical Shift Behavior of Strychnos Alkaloids.

Authors: Semenov, Valentin A. Krivdin, Leonid B. Martin, Gary E.

Source: International Journal of Molecular Sciences. May2026, Vol. 27 Issue 9, p3840. 12p.

Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems.

Authors: Gupta, Shivani Sun, Qinfang Levy, Ronald M.

Source: PLoS ONE. 4/3/2026, Vol. 21 Issue 4, p1-18. 18p.

Design and Construction of Novel Frustrated Lewis Pairs Based on Modified Lewis Acid B(C 6 F 5) 3.

Authors: Wang, Quanwei Li, Zonggui Cui, Yanuo et al.

Source: Crystals (2073-4352); Apr2026, Vol. 16 Issue 4, p236, 14p

计算化学辅助的有机结构分析--以螺旋桨型六苯并三亚苯为例.

Alternate Title: Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene.

Authors: 巩晨旭 王威振 张瑞影 et al.

Source: University Chemistry. 2026, Vol. 41 Issue 4, p438-446. 9p.