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6 results in Authors: Edward Harder

Theoretical and Computational Chemistry

Working Paper

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

James Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel

Version 1 posted 12 December 2019

1,121

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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,153

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Biological and Medicinal Chemistry

Working Paper

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

Ara M. Abramyan, Anna Bochicchio, Chuanjie Wu, Wolfgang Damm, David R. Langley, Devleena Shivakumar, Dmitry Lupyan, Lingle Wang, Edward Harder, Eliud O. Oloo

Version 2 posted 26 August 2024

425

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Theoretical and Computational Chemistry

Working Paper

OPLS5: Addition of Polarizability and Improved Treatment of Metals

Wolfgang Damm, Steven Dajnowicz, Delaram Ghoreishi, Yalun Yu, Karthik Ganeshan, Owen Madin, Benjamin Rudshteyn, Rui Hu, Meng Wu, Yi Shang, Steven Albanese, Yefen Zou, Min Ye, Zachary Johnson, Michael Trzoss, Salma Rafi, Kanishk Kapilashrami, Noureldin Saleh, Phani Ghanakota, Yan Zhang, Jared Sampson, Wei Chen, Lingle Wang, Markus Dahlgren, Ellery Russell, Abba Leffler, Robert Abel, Richard Friesner, Edward Harder

Version 1 posted 13 August 2024

957

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Physical Chemistry

Working Paper

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Dilek Coskun, Wei Chen, Anthony Clark, Chao Lu, Edward Harder, Lingle Wang, Richard Friesner, Edward Miller

Version 1 posted 21 September 2022

536

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Theoretical and Computational Chemistry

Working Paper

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Gregory A Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang

Version 2 posted 13 October 2023

1,780

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6 results in Edward Harder in Authors: Edward Harder

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

OPLS5: Addition of Polarizability and Improved Treatment of Metals

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

6 results in Authors: Edward Harder