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Journal of Chemical Theory and Computation|August 16, 2022
Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology ModelsTianchuan Xu, Kai Zhu, Alexandre Beautrait, et al.Journal of Chemical Theory and Computation|May 6, 2021
Reference Energies for Intramolecular Charge-Transfer ExcitationsPierre-François Loos, Massimiliano Comin, Xavier Blase, et al.Journal of Chemical Theory and Computation|June 20, 2020
Bayesian Active Learning for Optimization and Uncertainty Quantification in Protein DockingYue Cao, Yang ShenJournal of Chemical Theory and Computation|August 4, 2022
Koopmans Spectral Functionals in Periodic Boundary ConditionsNicola Colonna, Riccardo De Gennaro, Edward Linscott, et al.Journal of Chemical Theory and Computation|August 23, 2022
COGRIMEN: Coarse-Grained Method for Modeling of Membrane Proteins in Implicit EnvironmentsPrzemysław Miszta, Paweł Pasznik, Szymon Niewieczerzał, et al.Journal of Chemical Theory and Computation|August 3, 2022
Characterizing Metastable States with the Help of Machine LearningPietro Novelli, Luigi Bonati, Massimiliano Pontil, et al.Journal of Chemical Theory and Computation|August 3, 2022
Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3Alexander C Paul, Sarai Dery Folkestad, Rolf H Myhre, et al.Journal of Chemical Theory and Computation|March 17, 2023
Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic DifferencesAlice Triveri, Emanuele Casali, Elena Frasnetti, et al.Journal of Chemical Theory and Computation|February 22, 2023
OPUS-Mut: Studying the Effect of Protein Mutation through Side-Chain ModelingGang Xu, Qinghua Wang, Jianpeng MaJournal of Chemical Theory and Computation|March 28, 2023
Using Collocation to Solve the Schrödinger EquationSergei Manzhos, Manabu Ihara, Tucker CarringtonPageof 1,140