Edward Harder

11PUBLICATIONS
69CO-AUTHORS
Computational chemistryBiomolecular modelling and designComputational complexity and computabilityTheoretical quantum chemistryAtomic and molecular physics
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Publications (11)

|Mar 19, 2026
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field.

Xiaowei Xie, John L Weber, Mats Svensson

|Jan 30, 2025
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands.

Ara M Abramyan, Anna Bochicchio, Chuanjie Wu

|Sep 27, 2024
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding.

Junzhuo Liao, Alina P Sergeeva, Edward D Harder

|Sep 20, 2024
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Wonmuk Hwang, Steven L Austin, Arnaud Blondel

|Nov 16, 2022
Reliable and Accurate Prediction of Single-Residue p<i>K</i><sub>a</sub> Values through Free Energy Perturbation Calculations.

Dilek Coskun, Wei Chen, Anthony J Clark

|Mar 15, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.

Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani

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Frequent Collaborators

8 joint publications

Lingle Wang

4 joint publications

Richard A Friesner

2 joint publications

Gregory A Ross

2 joint publications

Leif D Jacobson