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Journal of Computer-Aided Molecular Design|January 26, 2012
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fieldsHari S Muddana, Michael K GilsonJournal of Chemical Theory and Computation|June 28, 2012
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy ModelHari S Muddana, Michael K GilsonJournal of Chemical Theory and Computation|May 8, 2014
Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT ApproachesAmanda Li, Hari S Muddana, Michael K GilsonPlos One|December 16, 2014
Calculation and visualization of atomistic mechanical stresses in nanomaterials and biomoleculesAndrew T Fenley, Hari S Muddana, Michael K GilsonProceedings of the National Academy of Sciences of the United States of America|November 15, 2012
Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand bindingAndrew T Fenley, Hari S Muddana, Michael K GilsonJournal of Chemical Theory and Computation|June 7, 2018
Bind3P: Optimization of a Water Model Based on Host-Guest Binding DataJian Yin, Niel M Henriksen, Hari S Muddana, et al.Journal of Computer-Aided Molecular Design|March 7, 2014
The SAMPL4 host-guest blind prediction challenge: an overviewHari S Muddana, Andrew T Fenley, David L Mobley, et al.The Journal of Chemical Physics|June 21, 2013
The electrostatic response of water to neutral polar solutes: implications for continuum solvent modelingHari S Muddana, Neil V Sapra, Andrew T Fenley, et al.Journal of Chemical Theory and Computation|September 16, 2014
Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding EnthalpiesAndrew T Fenley, Niel M Henriksen, Hari S Muddana, et al.Journal of Computer-Aided Molecular Design|January 31, 2014
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulationsHari S Muddana, Neil V Sapra, Andrew T Fenley, et al.Pageof 17