Edward Harder to Molecular Dynamics Simulation
This is a "connection" page, showing publications Edward Harder has written about Molecular Dynamics Simulation.
Connection Strength
1.128
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How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations. J Chem Theory Comput. 2015 Jun 09; 11(6):2670-9.
Score: 0.378
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A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding. J Chem Theory Comput. 2024 Oct 08; 20(19):8609-8623.
Score: 0.180
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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. J Chem Theory Comput. 2019 Mar 12; 15(3):1863-1874.
Score: 0.122
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Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. J Chem Inf Model. 2018 05 29; 58(5):993-1004.
Score: 0.115
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Advancing Drug Discovery through Enhanced Free Energy Calculations. Acc Chem Res. 2017 07 18; 50(7):1625-1632.
Score: 0.109
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A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids. J Phys Chem B. 2013 Aug 08; 117(31):9142-60.
Score: 0.083
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Many-body polarization effects and the membrane dipole potential. J Am Chem Soc. 2009 Mar 04; 131(8):2760-1.
Score: 0.061
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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024 Oct 17; 128(41):9976-10042.
Score: 0.045
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Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials. J Chem Theory Comput. 2020 Nov 10; 16(11):6926-6937.
Score: 0.034