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Journal of Chemical Theory and Computation|April 25, 2025
Temperature-Dependent Coarse-Grained Model for Simulations of Intrinsically Disordered Protein LCST and UCST Liquid-Liquid Phase SeparationsYingmin Jiang, Tâp Ha-DuongJournal of Chemical Theory and Computation|April 28, 2025
Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration InteractionZoran Sukurma, Martin Schlipf, Georg KresseJournal of Chemical Theory and Computation|April 28, 2025
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded HamiltoniansNicholas Bauman, Libor Veis, Karol Kowalski, et al.Journal of Chemical Theory and Computation|April 28, 2025
A Set of Quantum-Mechanically Derived Force Fields for Natural and Synthetic Retinal PhotoswitchesRazan E Daoud, Simone Veglianti, Anna Piras, et al.Journal of Chemical Theory and Computation|April 28, 2025
Molecular Response Properties, Electron Correlation, and Quantum EntanglementDaniel F E Bajac, Andy D Zapata Escobar, Gustavo A AucarJournal of Chemical Theory and Computation|May 1, 2025
NaCl Dissociation Explored Through Predictive Power Path Sampling AnalysisKonrad Wilke, Shuxia Tao, Sofia Calero, et al.Journal of Chemical Theory and Computation|April 24, 2025
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer LearningSpencer Wozniak, Giacomo Janson, Michael FeigJournal of Chemical Theory and Computation|April 26, 2025
High-Throughput Ligand Dissociation Kinetics Predictions Using Site Identification by Ligand Competitive SaturationWenbo Yu, Shashi Kumar, Mingtian Zhao, et al.Journal of Chemical Theory and Computation|April 17, 2025
Exploring the Linear Energy Relationships between Activation Energy and Reaction Energy under an Electric FieldSupin Zhao, Ke Gong, Zhexuan Song, et al.Journal of Chemical Theory and Computation|April 16, 2025
Improving the Hit Rates of Virtual Screening by Active Learning from Bioactivity FeedbackXun Deng, Junlong Liu, Zhike Liu, et al.Pageof 1,126