A joint VeraChem, Iowa State University, and University of Colorado Denver study applying QM-VM2 to the calculation of host-guest binding free energies published in the Journal of Chemical Physics.

March 12, 2021
Announcements, Scientific Publications

QM-VM2, which efficiently combines statistical mechanics with quantum mechanical (QM) energy potentials in order to calculate noncovalent binding free energies of host–guest systems, is presented. QM-VM2 efficiently couples the use of semi-empirical QM (SEQM) energies and geometry optimizations with an underlying molecular mechanics (MM) based conformational search, to find low...

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VeraChem’s protein-ligand binding free energy software VM2 used in study of ligand binding to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT)

September 16, 2016
Scientific Publications

VeraChem’s protein-ligand binding free energy software VM2 used in the study “Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design”, PLoS Comput Biol 12(8): e1005057. DOI:10.1371/journal.pcbi.1005057

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VeraChem’s protein-ligand binding affinity software VM2 applied to the study of p38a MAP kinase

VeraChem’s protein-ligand binding affinity software VM2 applied to the study of p38a MAP kinase

July 1, 2012
Scientific Publications

VeraChem’s protein-ligand binding affinity prediction software package VM2 applied to the study of p38a MAP kinase. “Insights from Free-Energy Calculations: Protein Conformational Equilibrium, Driving Forces, and Ligand-Binding Modes”, Biophysical Journal 103(2): 342-351. DOI: 10.1016/j.bpj.2012.05.046

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Paper describing VeraChem’s protein-ligand binding affinity software VM2 published

Paper describing VeraChem’s protein-ligand binding affinity software VM2 published

October 1, 2010
Scientific Publications

Paper describing VeraChem’s protein-ligand binding affinity method VM2 published. “Modeling Protein-Ligand Binding by Mining Minima”, Journal of Chemical Theory and Computation 6(11): 3540-3557. DOI: 10.1021/ct100245n

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