Research Blog

Alchemical Transfer Method (ATM): Tried and Tested — March 5, 2021

Tackling the GDCC hosts with ATM — Feb, 2021

An SDM Workflow Customized for the SAMPL Challenge — Dec, 2020

Free Energy Calculations of Xchem Fragments Targeting the SARS Cov-2 Main Protease — Jul 22, 2020 10:45:25 PM

Testing and Comparing approaches for conformational sampling in Alchemical Binding Free Energy calculations — Jun 22, 2020 6:03:45 PM

Running SDM calculations on XSEDE Comet — Apr 5, 2020 5:29:38 PM

A CentOS Docker Image for OpenMM/SDM Development — Mar 30, 2020 12:11:26 AM

Protonation of an α-Hydroxytropolone HIV RNase H Inhibitor through QM/MM Methods — Feb 1, 2020 9:42:55 PM

Application of Heating and Cooling Strategy on Trp-cage Folding — Jan 31, 2020 6:42:37 PM

Calculating Free Energy Change by Displacing Water Molecules — Jan 6, 2020 8:10:32 PM

Maximum Likelihood Inference of the Symmetric Double-Well Potential — Nov 11, 2019 12:19:47 AM

The Standard State in Binding Free Energy Calculations — Jul 30, 2019 11:10:01 PM

Binding Free Energy of Posaconazole in Two Protonation States to a Model of Captisol — May 18, 2019 1:15:09 AM

Conformational Propensities of FXR Drug Inhibitors in Water Solution — May 7, 2019 2:18:25 PM

Heating and Cooling Strategy to Improve Estimates of CYFIP1p-Derived Peptides’ Helicity Probabilities in Biased Molecular Dynamics Simulations — Feb 24, 2019 10:31:53 PM

Water energy contributions to structural inhomogeneity of curcubit[8]uril — Jun 15, 2018 11:54:06 PM

Tripeptide Stabilized Nanoemulsions for Cancer Therapy — May 25, 2018 4:18:33 AM

Use of Umbrella Sampling Methods to Estimate Probability of CYFIP1p Helical Conformation — May 20, 2018 6:58:45 PM

Possible Computational Evidence for Enhanced α-Helix in Modified CYFIP1-derived Peptides — Dec 7, 2017 7:03:16 PM

Gaussian-based Volume and Surface Area algorithm for GPUs — Jan 8, 2017 5:26:28 PM

Dopamine D3 receptor antagonists — Oct 31, 2016 8:16:04 PM

Prediction of Binding Energy affinities of Cucurbituril clip(host) with various guests as a part of SAMPL5 Challenge — Apr 6, 2016 3:15:38 AM

Poster Presentation on the results of SAMPL5 Host-Guest Challenge at the D3R workshop, March 2016 — Mar 21, 2016 3:31:44 AM

Molecular Docking Investigation of Inhibitors of the Heat Shock Protein 90 — Dec 30, 2015 12:41:50 PM

A Quantitative Assessment of Amyloid-like Association by Radius of Gyration in Multimeric Systems — Jun 25, 2015 4:03:52 PM

Prediction of the Structure of the CYFIP1p/eIF4E Complex — May 15, 2015 9:25:10 PM

Simulation of Monovalent and Bivalent Salts : Does a Computer Model Distinguish Soluble and Non-Soluble Salts? — May 11, 2015 9:07:08 PM

AGBNP3: the latest serial CPU performance data — May 1, 2015 4:40:01 PM

Sigma Xi Northeastern Regional Research Conference 2015 — Apr 20, 2015 9:34:20 PM

WEB Lab Computing Grid @Brooklyn College — Apr 18, 2015 11:59:06 PM

AGBNP2 Hydration Sites Energy Optimization — Apr 10, 2015 12:42:29 AM

Studying the dissociation of Amyloid Forming Region in Yeast adhesin — Apr 8, 2015 3:58:54 PM

Physical Basis of the Increased Inhibition of HIV Integrase by Peptide Cyclization — Feb 26, 2015 4:41:19 PM

Properties - A Python Module For Adding Information to .dms Files — Feb 4, 2015 9:16:55 PM

AGBNP2 Optimization of Atomic Overlaps Algorithm — Dec 29, 2014 8:49:23 PM

AGBNP2 Single-Core Speed Optimization — Nov 28, 2014 4:32:39 PM

Calculating BOINC Throughput Data — Nov 25, 2014 11:27:41 PM

Naproxen Host-Guest Binding — Oct 10, 2014 10:27:12 PM