Amanote Research
Register
Sign In
Discover open access scientific publications
Search, annotate, share and cite publications
Publications by Samarjeet Prasad
Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: An Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
Best Practices for Foundations in Molecular Simulations [Article V1.0]
Living Journal of Computational Molecular Science
Related publications
Cope Elimination: Elucidation of Solvent Effects From QM/MM Simulations
Insight Into the Phosphodiesterase Mechanism From Combined QM/MM Free Energy Simulations
FEBS Journal
Biochemistry
Cell Biology
Molecular Biology
QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface
QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface
Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
Relative Ligand-Binding Free Energies Calculated From Multiple Short QM/MM MD Simulations
Journal of Chemical Theory and Computation
Theoretical Chemistry
Computer Science Applications
Physical
Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase With QM/MM Free Energy Simulations
Prediction of Cyclohexane-Water Distribution Coefficients for the SAMPL5 Data Set Using Molecular Dynamics Simulations With the OPLS-AA Force Field
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding Toward Enzymatic Hydrolysis of Uridine
