Alan E. Mark
Alan E. Mark
Professor of Biophysical Chemistry, University of Queensland
Verified email at - Homepage
Cited by
Cited by
GROMACS: fast, flexible, and free
D Van Der Spoel, E Lindahl, B Hess, G Groenhof, AE Mark, ...
Journal of computational chemistry 26 (16), 1701-1718, 2005
A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force‐field parameter sets 53A5 and 53A6
C Oostenbrink, A Villa, AE Mark, WF Van Gunsteren
Journal of computational chemistry 25 (13), 1656-1676, 2004
Biomolecular simulation: the GROMOS96 manual and user guide
WF van Gunsteren, SR Billeter, AA Eising, PH Hünenberger, P Krüger, ...
Vdf Hochschulverlag AG an der ETH Zürich, Zürich 86, 1-1044, 1996
Coarse grained model for semiquantitative lipid simulations
SJ Marrink, AH De Vries, AE Mark
The Journal of Physical Chemistry B 108 (2), 750-760, 2004
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
N Schmid, AP Eichenberger, A Choutko, S Riniker, M Winger, AE Mark, ...
European biophysics journal 40, 843-856, 2011
Peptide folding: when simulation meets experiment
X Daura, K Gademann, B Jaun, D Seebach, WF Van Gunsteren, AE Mark
Angewandte Chemie International Edition 38 (1‐2), 236-240, 1999
The GROMOS biomolecular simulation program package
WRP Scott, PH Hünenberger, IG Tironi, AE Mark, SR Billeter, J Fennen, ...
The Journal of Physical Chemistry A 103 (19), 3596-3607, 1999
An Automated force field Topology Builder (ATB) and repository: version 1.0
AK Malde, L Zuo, M Breeze, M Stroet, D Poger, PC Nair, C Oostenbrink, ...
Journal of Chemical Theory and Computation 7 (12), 4026–4037, 2011
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
TC Beutler, AE Mark, RC van Schaik, PR Gerber, WF Van Gunsteren
Chemical physics letters 222 (6), 529-539, 1994
Toroidal pores formed by antimicrobial peptides show significant disorder
D Sengupta, H Leontiadou, AE Mark, SJ Marrink
Biochimica et Biophysica Acta (BBA)-Biomembranes 1778 (10), 2308-2317, 2008
Mechanism by which 2, 2, 2-trifluoroethanol/water mixtures stabilize secondary-structure formation in peptides: a molecular dynamics study
D Roccatano, G Colombo, M Fioroni, AE Mark
Proceedings of the National Academy of Sciences 99 (19), 12179-12184, 2002
Antimicrobial peptides in action
H Leontiadou, AE Mark, SJ Marrink
Journal of the American Chemical Society 128 (37), 12156-12161, 2006
Simulation of pore formation in lipid bilayers by mechanical stress and electric fields
DP Tieleman, H Leontiadou, AE Mark, SJ Marrink
Journal of the American Chemical Society 125 (21), 6382-6383, 2003
Parametrization of aliphatic CHn united atoms of GROMOS96 force field
X Daura, AE Mark, WF Van Gunsteren
Journal of computational chemistry 19 (5), 535-547, 1998
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
KB Koziara, M Stroet, AK Malde, AE Mark
Journal of computer-aided molecular design 28, 221-233, 2014
Basic ingredients of free energy calculations: a review
CD Christ, AE Mark, WF Van Gunsteren
Journal of computational chemistry 31 (8), 1569-1582, 2010
Folding–unfolding thermodynamics of a β‐heptapeptide from equilibrium simulations
X Daura, WF van Gunsteren, AE Mark
Proteins: structure, function, and bioinformatics 34 (3), 269-280, 1999
Reversible peptide folding in solution by molecular dynamics simulation
X Daura, B Jaun, D Seebach, WF Van Gunsteren, AE Mark
Journal of molecular biology 280 (5), 925-932, 1998
Fluctuation and cross-correlation analysis of protein motions observed in nanosecond molecular dynamics simulations
PH Hünenberger, AE Mark, WF Van Gunsteren
Journal of molecular biology 252 (4), 492-503, 1995
Mechanism of activation of protein kinase JAK2 by the growth hormone receptor
AJ Brooks, W Dai, ML O’Mara, D Abankwa, Y Chhabra, RA Pelekanos, ...
Science 344 (6185), 1249783, 2014
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