Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE-s)
Homology modeling with the Schrödinger Biologics Suite
MAY 4, 2019
Homology modeling with the Schrödinger Biologics Suite
Speaker
Dr. Ana Rojas
Senior Scientist, Applications Science
Abstract
Homology modeling can expand the domain of applicability of structure-based tools, making them available to study proteins for which no experimental structure is available. In this webinar, we present a short introduction to homology modeling followed by a a demonstration of how to use Schrödinger tools to build and analyze homology models.
Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA
An allosteric mechanism for potent inhibition of human ATP-citrate lyase
Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors
Molecular Structure Extraction from Documents Using Deep Learning
Vibrational and electronic circular dichroism calculations with Jaguar
FEB 27, 2019
Vibrational and electronic circular dichroism calculations with Jaguar
Speaker:
Art D. Bochevarov, Research Leader
Abstract:
Circular dichroism spectroscopy has the ability to distinguish chiral molecules, and, in conjunction with theoretical calculation, can assign absolute configurations to the experimentally measured samples. Vibrational circular dichroism (VCD) calculations have been available as a Jaguar workflow for a long time. These calculations, sensitive to conformational effects, have a built-in conformational search for accurate predictions. Recently, Jaguar acquired the ability to do electronic circular dichroism (ECD) calculations. The presentation will review the existing capabilities of Jaguar with regards to VCD and ECD and show examples of applications of these computational techniques.