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Communications Biology|August 31, 2018
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculationsKevin Hauser, Christopher Negron, Steven K Albanese, et al.Journal of Chemical Theory and Computation|November 10, 2017
Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein TargetsHaoyu S Yu, Yuqing Deng, Yujie Wu, et al.Journal of Chemical Theory and Computation|September 27, 2024
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand BindingJunzhuo Liao, Alina P Sergeeva, Edward D Harder, et al.Journal of Molecular Biology|December 15, 2016
Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy CalculationsThomas Steinbrecher, Chongkai Zhu, Lingle Wang, et al.Journal of Chemical Theory and Computation|September 10, 2020
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM PotentialsSteven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, et al.Communications Chemistry|October 14, 2023
The maximal and current accuracy of rigorous protein-ligand binding free energy calculationsGregory A Ross, Chao Lu, Guido Scarabelli, et al.Proceedings of the National Academy of Sciences of the United States of America|October 4, 2023
Dynamic extracellular vestibule of human SERT: Unveiling druggable potential with high-affinity allosteric inhibitorsKristine Salomon, Ara M Abramyan, Per Plenge, et al.Journal of Chemical Information and Modeling|October 13, 2015
Accurate Binding Free Energy Predictions in Fragment OptimizationThomas B Steinbrecher, Markus Dahlgren, Daniel Cappel, et al.Journal of Chemical Information and Modeling|June 17, 2020
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle SynthesisJanet L Paulsen, Haoyu S Yu, Dan Sindhikara, et al.Journal of Chemical Theory and Computation|November 16, 2022
Reliable and Accurate Prediction of Single-Residue p<i>K</i><sub>a</sub> Values through Free Energy Perturbation CalculationsDilek Coskun, Wei Chen, Anthony J Clark, et al.Pageof 6