Edward Harder to Proteins
This is a "connection" page, showing publications Edward Harder has written about Proteins.
Connection Strength
1.295
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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: 0.437
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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. J Chem Theory Comput. 2016 Jan 12; 12(1):281-96.
Score: 0.349
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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: 0.161
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Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations. J Chem Theory Comput. 2022 Dec 13; 18(12):7193-7204.
Score: 0.141
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Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. J Chem Inf Model. 2019 09 23; 59(9):3955-3967.
Score: 0.113
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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. J Am Chem Soc. 2015 Feb 25; 137(7):2695-703.
Score: 0.083
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Hydrogen-bond dynamics in the air-water interface. J Phys Chem B. 2005 Feb 24; 109(7):2949-55.
Score: 0.010