Jeffery B. Klauda
Jeffery B. Klauda
Professor of Chemical Engineering, University of Maryland
Verified email at - Homepage
Cited by
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Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types
JB Klauda, RM Venable, JA Freites, JW O’Connor, DJ Tobias, ...
The journal of physical chemistry B 114 (23), 7830-7843, 2010
CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field
J Lee, X Cheng, S Jo, AD MacKerell, JB Klauda, W Im
Biophysical journal 110 (3), 641a, 2016
CHARMM‐GUI Membrane Builder toward realistic biological membrane simulations
EL Wu, X Cheng, S Jo, H Rui, KC Song, EM Dávila‐Contreras, Y Qi, J Lee, ...
Journal of computational chemistry 35 (27), 1997-2004, 2014
CHARMM-GUI Membrane Builder for mixed bilayers and its application to yeast membranes
S Jo, JB Lim, JB Klauda, W Im
Biophysical journal 97 (1), 50-58, 2009
Global distribution of methane hydrate in ocean sediment
JB Klauda, SI Sandler
Energy & Fuels 19 (2), 459-470, 2005
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
J Lee, DS Patel, J Ståhle, SJ Park, NR Kern, S Kim, J Lee, X Cheng, ...
Journal of chemical theory and computation 15 (1), 775-786, 2018
An ab initio study on the torsional surface of alkanes and its effect on molecular simulations of alkanes and a DPPC bilayer
JB Klauda, BR Brooks, AD MacKerell, RM Venable, RW Pastor
The journal of physical chemistry B 109 (11), 5300-5311, 2005
A fugacity model for gas hydrate phase equilibria
JB Klauda, SI Sandler
Industrial & engineering chemistry research 39 (9), 3377-3386, 2000
Simulation-based methods for interpreting x-ray data from lipid bilayers
JB Klauda, N Kučerka, BR Brooks, RW Pastor, JF Nagle
Biophysical journal 90 (8), 2796-2807, 2006
Phase behavior of clathrate hydrates: a model for single and multiple gas component hydrates
JB Klauda, SI Sandler
Chemical Engineering Science 58 (1), 27-41, 2003
Update of the cholesterol force field parameters in CHARMM
JB Lim, B Rogaski, JB Klauda
The Journal of Physical Chemistry B 116 (1), 203-210, 2012
CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvature
RM Venable, AJ Sodt, B Rogaski, H Rui, E Hatcher, AD MacKerell, ...
Biophysical journal 107 (1), 134-145, 2014
Molecular dynamics and NMR spectroscopy studies of E. coli lipopolysaccharide structure and dynamics
EL Wu, O Engström, S Jo, D Stuhlsatz, MS Yeom, JB Klauda, G Widmalm, ...
Biophysical journal 105 (6), 1444-1455, 2013
CHARMM36 united atom chain model for lipids and surfactants
S Lee, A Tran, M Allsopp, JB Lim, J Hénin, JB Klauda
The journal of physical chemistry B 118 (2), 547-556, 2014
Improving the CHARMM force field for polyunsaturated fatty acid chains
JB Klauda, V Monje, T Kim, W Im
The journal of physical chemistry B 116 (31), 9424-9431, 2012
E. coli outer membrane and interactions with OmpLA
EL Wu, PJ Fleming, MS Yeom, G Widmalm, JB Klauda, KG Fleming, W Im
Biophysical journal 106 (11), 2493-2502, 2014
CHARMMing: a new, flexible web portal for CHARMM
BT Miller, RP Singh, JB Klauda, M Hodoscek, BR Brooks, HL Woodcock Iii
Journal of chemical information and modeling 48 (9), 1920-1929, 2008
Dynamical motions of lipids and a finite size effect in simulations of bilayers
JB Klauda, BR Brooks, RW Pastor
The Journal of chemical physics 125 (14), 2006
Cholesterol flip-flop: insights from free energy simulation studies
S Jo, H Rui, JB Lim, JB Klauda, W Im
The Journal of Physical Chemistry B 114 (42), 13342-13348, 2010
Modeling gas hydrate phase equilibria in laboratory and natural porous media
JB Klauda, SI Sandler
Industrial & engineering chemistry research 40 (20), 4197-4208, 2001
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