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Journal of Chemical Theory and Computation|August 29, 2025
Investigating the Impact of Cholesterol on GP41-Driven HIV Membrane FusionJatin Soni, Taraknath MandalJournal of Chemical Theory and Computation|August 29, 2025
Graph Learning-Based Scoring of RNA-Protein Complex StructuresZheng Jiang, Ye Zhang, Guipu Yang, et al.Journal of Chemical Theory and Computation|September 1, 2025
Statistical Molecular Interaction Fields: A Fast and Informative Tool for Characterizing RNA and Protein-Binding PocketsDiego Barquero Morera, Giovanni Mattiotti, Alexandar Kocev, et al.Journal of Chemical Theory and Computation|September 2, 2025
TS2CG as a Membrane BuilderFabian Schuhmann, Jan A Stevens, Neda Rahmani, et al.Journal of Chemical Theory and Computation|September 3, 2025
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline SolidsHannes Gustafsson, Fabian Schwarz, Thijs Smolders, et al.Journal of Chemical Theory and Computation|September 3, 2025
NVNMD-v2: Scalable and Accurate Deep Learning Molecular Dynamics Model Based on Non-Von Neumann ArchitecturesXiaoyun Yu, Guang Yang, Zhuoying Zhao, et al.Journal of Chemical Theory and Computation|September 4, 2025
Martini 3 Coarse-Grained Models for Carbon NanomaterialsRoshan Shrestha, Riccardo Alessandri, Martin Vögele, et al.Journal of Chemical Theory and Computation|September 4, 2025
ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular DynamicsLorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos, et al.Journal of Chemical Theory and Computation|August 6, 2016
Improved Accuracy in RNA-Protein Rigid Body Docking by Incorporating Force Field for Molecular Dynamics Simulation into the Scoring FunctionJunichi Iwakiri, Michiaki Hamada, Kiyoshi Asai, et al.Journal of Chemical Theory and Computation|August 12, 2016
Sampling Enhancement and Free Energy Prediction by the Flying Gaussian MethodZoran Šućur, Vojtěch SpiwokPageof 1,126