Peters X, Omolo C, Govender T
ACS Omega. 2025; 10(8):7981-7988.
PMID: 40060797
PMC: 11886709.
DOI: 10.1021/acsomega.4c09015.
Onyema A, DiForte C, Patel R, Poget S, Loverde S
bioRxiv. 2025; .
PMID: 39990501
PMC: 11844553.
DOI: 10.1101/2025.02.14.638149.
Singh A, Ahmad S, Roy A, Raza K, Gautam H
Int J Mol Sci. 2025; 26(3).
PMID: 39940823
PMC: 11817405.
DOI: 10.3390/ijms26031060.
Tsoraev G, Bukhanko A, Mamchur A, Surkov M, Sidorenko S, Moldenhauer M
Photosynth Res. 2025; 163(1):10.
PMID: 39832061
DOI: 10.1007/s11120-024-01133-2.
Spencer G, Li X, Lam K, Mutch G, Fry F, Gras S
J Biol Eng. 2025; 19(1):9.
PMID: 39828722
PMC: 11744972.
DOI: 10.1186/s13036-025-00477-0.
Taurodeoxycholate Aggregation Explored by Molecular Dynamics: Primary-To-Secondary Micelle Transition and Formation of Mixed Micelles with Fatty Acids.
Mustan F, Ivanova A, Tcholakova S
Molecules. 2025; 29(24.
PMID: 39769986
PMC: 11677267.
DOI: 10.3390/molecules29245897.
PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases.
Sohraby F, Guo J, Nunes-Alves A
J Chem Inf Model. 2025; 65(2):589-602.
PMID: 39764769
PMC: 11776054.
DOI: 10.1021/acs.jcim.4c01656.
The G protein inhibitor YM-254890 is an allosteric glue.
Trent T, Miller J, Bowman G
bioRxiv. 2024; .
PMID: 39651278
PMC: 11623620.
DOI: 10.1101/2024.11.25.625299.
Machine learning-aided discovery of T790M-mutant EGFR inhibitor CDDO-Me effectively suppresses non-small cell lung cancer growth.
Zhou R, Liu Z, Wu T, Pan X, Li T, Miao K
Cell Commun Signal. 2024; 22(1):585.
PMID: 39639305
PMC: 11619116.
DOI: 10.1186/s12964-024-01954-7.
Recent advances from computer-aided drug design to artificial intelligence drug design.
Wang K, Huang Y, Wang Y, You Q, Wang L
RSC Med Chem. 2024; .
PMID: 39493228
PMC: 11523840.
DOI: 10.1039/d4md00522h.
Advancing Cancer Immunotherapy through Engineering New PD-L1 Degraders: A Comprehensive Study from Small Molecules to PD-L1-Specific Peptide-Drug Conjugates.
Zeng Z, Yang Z, Li C, Liu S, Wei W, Zhou Y
J Med Chem. 2024; 67(21):19216-19233.
PMID: 39420825
PMC: 11571110.
DOI: 10.1021/acs.jmedchem.4c01652.
Probing hot spots of protein-protein interactions mediated by the safety-belt region of REV7.
Dash R, Arianna G, Patel S, Rizzo A, Harrahill N, Korzhnev D
Structure. 2024; 32(11):2134-2146.e3.
PMID: 39366370
PMC: 11631137.
DOI: 10.1016/j.str.2024.09.007.
Diffusion Models in De Novo Drug Design.
Alakhdar A, Poczos B, Washburn N
J Chem Inf Model. 2024; 64(19):7238-7256.
PMID: 39322943
PMC: 11481093.
DOI: 10.1021/acs.jcim.4c01107.
Combining network pharmacology, machine learning, molecular docking and molecular dynamic to explore the mechanism of Chufeng Qingpi decoction in treating schistosomiasis.
Liu M, Wang Y, Deng W, Xie J, He Y, Wang L
Front Cell Infect Microbiol. 2024; 14:1453529.
PMID: 39310787
PMC: 11413488.
DOI: 10.3389/fcimb.2024.1453529.
Evaluating Quinolines: Molecular Dynamics Approach to Assess Their Potential as Acetylcholinesterase Inhibitors for Alzheimer's Disease.
Prejano M, Romeo I, Felipe Hernandez-Ayala L, Gabriel Guzman-Lopez E, Alcaro S, Galano A
Chemphyschem. 2024; 26(1):e202400653.
PMID: 39301943
PMC: 11747580.
DOI: 10.1002/cphc.202400653.
Unlocking precision in aptamer engineering: a case study of the thrombin binding aptamer illustrates why modification size, quantity, and position matter.
Murray M, Wetmore S
Nucleic Acids Res. 2024; 52(18):10823-10835.
PMID: 39217472
PMC: 11472061.
DOI: 10.1093/nar/gkae729.
Selagibenzophenone B and Its Derivatives: , a Dual Topoisomerase I/II Inhibitor Identified through In Vitro and In Silico Analyses.
Donmez S, Lapinskaite R, Atalay H, Tokay E, Kockar F, Rycek L
ACS Bio Med Chem Au. 2024; 4(4):178-189.
PMID: 39184056
PMC: 11342340.
DOI: 10.1021/acsbiomedchemau.4c00027.
Monte Carlo simulations for free energies of hydration: Past to present.
Jorgensen W
J Chem Phys. 2024; 161(6).
PMID: 39136662
PMC: 11324328.
DOI: 10.1063/5.0222659.
Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assay.
Shu Y, Yue J, Li Y, Yin Y, Wang J, Li T
J Comput Aided Mol Des. 2024; 38(1):28.
PMID: 39123063
DOI: 10.1007/s10822-024-00568-y.
Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening.
Yamin R, Ahmad I, Khalid H, Perveen A, Abbasi S, Nishan U
Front Pharmacol. 2024; 15:1369659.
PMID: 39086396
PMC: 11288853.
DOI: 10.3389/fphar.2024.1369659.