Guidelines for the analysis of free energy calculations

Overview of attention for article published in Perspectives in Drug Discovery and Design, March 2015

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So far, Altmetric has seen 4 posts from 2 blogs.

Implementation of adaptive integration method for free energy calculations in molecular systems

Computational Chemistry Daily, 16 Mar 2020

peerj.com - All methods, code and simulation input files are available in the supplemental materials. For this study, we…

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

Computational Chemistry Daily, 15 Mar 2020

pubs.acs.org - To obtain estimates of the chemical potentials at (a) different temperatures and (b) pressures, umbrella…

Behind the scenes of Flare’s alchemical Free Energy Calculations

Computational Chemistry Daily, 26 Sep 2019

cresset-group.com - Last month, Giovanna Tedesco gave a sneak peek at some of the new features in the upcoming release of Flare™…

Using the Same FEP Ruler

In the Pipeline, 15 Apr 2015

With free energy perturbation having its time in the calculational spotlight, thanks to Schrödinger and others, it seems…