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Publications by Douglas J. Doren
Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein–Ligand Binding Geometry and Free Energy
Journal of Chemical Information and Modeling
Computer Science Applications
Chemistry
Chemical Engineering
Library
Information Sciences
Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
Journal of Physical Chemistry A
Medicine
Theoretical Chemistry
Physical
Related publications
Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-Ligand Interactions
Proteins: Structure, Function and Genetics
Biochemistry
Structural Biology
Molecular Biology
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 1. Exploring the Parameter Space
Solvated Interaction Energy (SIE) for Scoring Protein–Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise
Journal of Chemical Information and Modeling
Computer Science Applications
Chemistry
Chemical Engineering
Library
Information Sciences
On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations
Biophysical Journal
Biophysics
Calculation of Protein-Ligand Binding Free Energy by Using a Polarizable Potential
Proceedings of the National Academy of Sciences of the United States of America
Multidisciplinary
Charmm-Gui Ligand Binder for Relative Binding Free Energy Calculations
Biophysical Journal
Biophysics
Free Energy Landscapes for a Kainate Receptor Ligand-Binding Domain
Biophysical Journal
Biophysics
Protein-Ligand Interaction Energy-Based Entropy Calculations: Fundamental Challenges for Flexible Systems
Journal of Physical Chemistry B
Surfaces
Theoretical Chemistry
Materials Chemistry
Films
Medicine
Coatings
Physical
CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
Journal of Chemical Information and Modeling
Computer Science Applications
Chemistry
Chemical Engineering
Library
Information Sciences
