Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled ReceptorsJanuary 16, 2017
Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations
SilcsBio, LLC Announces Release of CGenFF 2.0.0December 27, 2016Baltimore, MD, 15 November 2016 Version 2.0.0 is the second release of CGenFF program, extending support to a larger variety of drug-like molecules to be used routinely in Computer-Aided Drug Design projects. Specifically, it improves treatment of...
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactionsDecember 23, 2016
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation CalculationsNovember 8, 2016
New Peer Reviewed Article Demonstrates SilcsBio, LLC’s PerformanceNovember 4, 2016New Peer Reviewed Article Demonstrates SilcsBio, LLC’s Performance Baltimore, Maryland, 4 November 2016 Recently published research has found that SilcsBio’s product, single-step free energy perturbation (SSFEP), demonstrated equal or more accurate...
Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approachesNovember 1, 2016