4101444
Automating bespoke torsion parameterization on Orion ®
Date
August 20, 2024
Related Products
Improved ligand-based virtual screening with Flexible-ROCS
Rapid Overlay of Chemical Structures (ROCS) is a molecular alignment software that overlays ligands based on their shape and chemistry. ROCS achieves its remarkable speed by employing a Gaussian representation of molecular volume and performing rigid overlay…
Constant pH molecular dynamics on the GPUs using enveloping distribution sampling based multistate scheme | Poster Board #445
We introduce a new GPU-accelerated implementation of constant pH simulations, for the computational exploration of protonation states in explicit solvent environments…
Trans histone pathway of Ubiquitination of nucleosomal H2A by BRCA1/BARD1-UbcH5c Complex | Poster Board #444
The Breast Cancer Associated Protein 1 and its binding partner BRCA1 Associated Ring Domain Protein (BARD1) are a heterodimeric protein that, upon mutation, possess a high risk of breast and ovarian cancer…
ShapeFit: Pose prediction using flexible fitting with shape, color, and force field
ShapeFit is a ligand-centric pose prediction methodology that performs both molecular alignment and scoring, during pose prediction, against the bound-ligand of the input receptor…