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Journal of Chemical Theory and Computation|April 14, 2020
Further Optimization and Validation of the Classical Drude Polarizable Protein Force FieldFang-Yu Lin, Jing Huang, Poonam Pandey, et al.
Methods in Molecular Biology (Clifton, N.J.)|March 11, 2015
Lipopolysaccharide membrane building and simulationSunhwan Jo, Emilia L Wu, Danielle Stuhlsatz, et al.
Scientific Data|September 7, 2022
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning ApplicationsDivya B Korlepara, C S Vasavi, Shruti Jeurkar, et al.
Molecules (Basel, Switzerland)|October 24, 2018
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple SolutesGerhard König, Frank C Pickard, Jing Huang, et al.
Biophysical Journal|November 21, 2015
Insight into Early-Stage Unfolding of GPI-Anchored Human Prion ProteinEmilia L Wu, Yifei Qi, Soohyung Park, et al.
The Journal of Physical Chemistry. B|October 15, 2021
Development of CHARMM Additive Potential Energy Parameters for α-Methyl Amino AcidsAnthony J Pane, Wenbo Yu, Asaminew Aytenfisu, et al.
Molecular Pharmaceutics|December 5, 2006
Chemical substituent effect on pyridine permeability and mechanistic insight from computational molecular descriptorsI-Jen Chen, Rajneesh Taneja, Daxu Yin, et al.
Drug Design, Development and Therapy|February 28, 2020
Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall AssemblyJay Chauhan, Wenbo Yu, Steven Cardinale, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic EthersIgor Vorobyov, Victor M Anisimov, Shannon Greene, et al.
Journal of Medicinal Chemistry|June 29, 2010
Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvementNian Huang, Rohit Kolhatkar, Yvonne Eyobo, et al.
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