Abhishek Kognole
276 posts
@aakognole
Researcher 👨🔬 Engineer 👨🏭 Explorer 🚙
Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice? #MolecularModeling #compchem pubs.acs.org/doi/10.1021/ac… #JCIM Vol63 Issue15 #Perspectives
Happy to have this one out, a labor of love for many years since my postdoc, transformed through the efforts of András Wacha. I present: charmm2gmx, a totally rebuilt utility for porting the #CHARMM FF into GROMACS format. doi.org/10.1021/acs.jc…
Kognole, Hazel and MacKerell extend the #SILCS technology to RNA showing the potential utility of the method for identifying novel ligand binding sites and facilitating the optimization of drug-like molecules. doi: 10.1021/acs.jctc.2c00381 @umsop @alex_mackerell
Really excited to share our work on development of SILCS-RNA, a structure-based drug design platform for targeting RNAs with small molecules, now published in ACS JCTC. doi.org/10.1021/acs.jc… #RNA #SmallMolecules #DrugDiscovery #DrugDesign #SBDD #CADD #CompChem
We are delighted to share our work on automated prediction of electrostatic parameters using neural network model in the context of #Drude #Polarizable #ForceField. This work forms the backbone of generalizing Drude FF to novel drug like molecules. #DGenFF pubs.acs.org/doi/10.1021/ac…
