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Chemistry (Weinheim an Der Bergstrasse, Germany)|September 1, 2007
Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimicsXavier de Hatten, Zoe Cournia, Ivan Huc, et al.Biophysical Journal|December 12, 2025
Allosteric prediction via convolutional neural networks and protein structural and dynamical featuresRajitha Rajeshwar T, John H Lagergren, Jeremy C Smith, et al.Journal of Chemical Information and Modeling|June 6, 2025
Deep Learning Approaches for Predicting the Surface Tension of Ionic LiquidsNikhitha Gugulothu, Mood Mohan, Madaline R Marland, et al.The Journal of Chemical Physics|June 1, 2023
Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learningMood Mohan, Micholas Dean Smith, Omar Demerdash, et al.The Journal of Membrane Biology|March 9, 2018
Catalysis of Ground State cis[Formula: see text] trans Isomerization of Bacteriorhodopsin's Retinal Chromophore by a Hydrogen-Bond NetworkNadia Elghobashi-Meinhardt, Prasad Phatak, Ana-Nicoleta Bondar, et al.The Journal of Physical Chemistry. B|April 12, 2014
Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengersTroy Wymore, Martin J Field, Paul Langan, et al.Biorxiv : the Preprint Server for Biology|September 4, 2024
GPRC6A is a Potential Therapeutic Target for Metformin Regulation of Glucose Homeostasis in MiceMin Pi, Rupesh Agarwal, Micholas Dean Smith, et al.Science Advances|October 21, 2016
Determination of functional collective motions in a protein at atomic resolution using coherent neutron scatteringLiang Hong, Nitin Jain, Xiaolin Cheng, et al.Faraday Discussions|January 31, 2003
Time-resolved computational protein biochemistry: solvent effects on interactions, conformational transitions and equilibrium fluctuationsAlexander L Tournier, Danzhi Huang, Sonja M Schwarzl, et al.Journal of Computational Chemistry|February 29, 2012
Enabling grand-canonical Monte Carlo: extending the flexibility of GROMACS through the GromPy python interface moduleRené Pool, Jaap Heringa, Martin Hoefling, et al.Pageof 34