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Morgan Lawrenz
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Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways
KJ Kohlhoff, D Shukla, M Lawrenz, GR Bowman, DE Konerding, D Belov, ...
Nature chemistry 6 (1), 15-21, 2014
4472014
Independent-trajectories thermodynamic-integration free-energy changes for biomolecular systems: determinants of H5N1 avian influenza virus neuraminidase inhibition by peramivir
M Lawrenz, R Baron, JA McCammon
Journal of chemical theory and computation 5 (4), 1106-1116, 2009
1042009
Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy
M Lawrenz, J Wereszczynski, R Amaro, R Walker, A Roitberg, ...
Proteins: Structure, Function, and Bioinformatics 78 (11), 2523-2532, 2010
632010
Cloud computing approaches for prediction of ligand binding poses and pathways
M Lawrenz, D Shukla, VS Pande
Scientific reports 5 (1), 7918, 2015
612015
A network of molecular switches controls the activation of the two-component response regulator NtrC
DK Vanatta, D Shukla, M Lawrenz, VS Pande
Nature communications 6 (1), 7283, 2015
452015
Porous protein frameworks with unsaturated metal centers in sterically encumbered coordination sites
RJ Radford, M Lawrenz, PC Nguyen, JA McCammon, FA Tezcan
Chemical Communications 47 (1), 313-315, 2011
412011
Thermodynamic integration to predict host-guest binding affinities
M Lawrenz, J Wereszczynski, JM Ortiz-Sánchez, SE Nichols, ...
Journal of computer-aided molecular design 26 (5), 569-576, 2012
392012
Effects of biomolecular flexibility on alchemical calculations of absolute binding free energies
M Lawrenz, R Baron, Y Wang, JA McCammon
Journal of chemical theory and computation 7 (7), 2224-2232, 2011
232011
Independent-trajectory thermodynamic integration: a practical guide to protein-drug binding free energy calculations using distributed computing
M Lawrenz, R Baron, Y Wang, JA McCammon
Computational Drug Discovery and Design, 469-486, 2012
162012
Elucidating ligand-modulated conformational landscape of gpcrs using cloud-computing approaches
D Shukla, M Lawrenz, VS Pande
Methods in enzymology 557, 551-572, 2015
152015
Molecular modeling study of binding to the catalytic site of PDE4 enzymes by a novel class of inhibitors
ME Lawrenz, EA Salter, A Wierzbicki, WJ Thompson
International journal of quantum chemistry 105 (4), 410-415, 2005
72005
Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways. Nat Chem 6: 15–21
KJ Kohlhoff, D Shukla, M Lawrenz, GR Bowman, DE Konerding, D Belov, ...
41821
Application of new informatics tools for identifying allosteric lead ligands of the c-Src kinase
LX Peng, M Lawrenz, D Shukla, GW Tang, VS Pande, RB Altman
bioRxiv, 038323, 2016
12016
Correction: Corrigendum: Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways
KJ Kohlhoff, D Shukla, M Lawrenz, GR Bowman, DE Konerding, D Belov, ...
Nature Chemistry 7 (9), 759-759, 2015
12015
Using computational alchemy to predict protein-ligand binding free energies
M Lawrenz
University of California, San Diego, 2011
12011
Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways (vol 6, pg 15, 2014)
KJ Kohlhoff, D Shukla, M Lawrenz, GR Bowman, DE Konerding, D Belov, ...
NATURE CHEMISTRY 7 (9), 2015
2015
Investigating Ligand-Modulation of GPCR Activation Pathways
M Lawrenz, K Kohlhoff, D Shukla, G Bowman, R Altman, V Pande
Biophysical Journal 106 (2), 14a, 2014
2014
Impact of calcium on N1 influenza neuraminidase dynamics and free energy of binding
M Lawrenz, J Wereszczynski, A McCammon
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239, 2010
2010
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