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Arxiv|April 8, 2025
Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v0.1]Chapin E Cavender, David A Case, Julian C-H Chen, et al.Nature Communications|December 9, 2025
Ultra-large virtual screening unveils potent agonists of the neuromodulatory orphan receptor GPR139Israel Cabeza de Vaca, Boris Trapkov, Ling Shen, et al.Journal of Chemical Theory and Computation|December 4, 2015
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force FieldJumin Lee, Xi Cheng, Jason M Swails, et al.Nature Communications|April 23, 2026
Molecular mechanisms of native ligand selectivity in catecholamine G protein-coupled receptorsNour Aldin Kahlous, Maiju K Rinne, Xin Zhang, et al.Science (New York, N.Y.)|April 25, 2020
Structural basis for transcriptional start site control of HIV-1 RNA fateJoshua D Brown, Siarhei Kharytonchyk, Issac Chaudry, et al.Nature Communications|February 18, 2025
Virtual fragment screening for DNA repair inhibitors in vast chemical spaceAndreas Luttens, Duc Duy Vo, Emma R Scaletti, et al.The Journal of Physical Chemistry. B|August 12, 2016
Advanced Potential Energy Surfaces for Molecular SimulationAlex Albaugh, Henry A Boateng, Richard T Bradshaw, et al.Nature|September 9, 2021
Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesiaChristopher J Draper-Joyce, Rebecca Bhola, Jinan Wang, et al.Journal of the American Chemical Society|February 10, 2022
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against CoronavirusesAndreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, et al.Journal of Chemical Information and Modeling|July 29, 2025
Recent Developments in Amber Biomolecular SimulationsDavid A Case, David S Cerutti, Vinícius Wilian D Cruzeiro, et al.Pageof 39