VeraChem’s VM2 package has been ported for running on multiple GPUs using a hybrid MPI+CUDA approach. This highly accelerated version of VM2 is now in use by computational chemists at Pfizer.
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
VeraChem’s development team carry out a presentation of the VM2 protein-ligand binding free energy method at Janssen Pharmaceutical, and make agreement for trial usage of the VM2 software package.
VeraChem’s development team carry out a presentation of the VM2 protein-ligand binding free energy method at Dart NeuroScience LLC, and make agreement for trial usage of the VM2 software package.
Invited presentation titled “VM2 Methodology and Software for Calculation of Binding Free Energies: Application to Protein-Ligand and Host-Guest Systems” given by Dr. Simon Webb at the Advanced Biomedical Computing Center, SAIC-Frederick.
VeraChem’s software now licensed to over 500 academic researchers worldwide.
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
VeraChem has been awarded a patent for its end-point free-energy method VM2. USPTO 8,140,268
Prof. Richard Jackson’s group at the University of Leeds has released a Web based virtual screening application ReverseScreen3D, which uses VeraChem’s VConf package for 3D ligand conformer generation: “Vconf (v2.0 from VeraChem), which uses a stochastic method for conformer searching, was chosen because it has been shown to be highly...
VeraChem’s state of the art computational chemistry software is capable of protein-ligand and host-guest binding affinity prediction, fast calculation of accurate partial atomic charges for drug-like compounds, computation of energies and forces with empirical force fields, automatic generation of alternate resonance forms of drug-like compounds, conformational search with the powerful Tork distort-minimize algorithm, and automatic detection of topological and 3D molecular symmetries.
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