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Center for Biophysical Modeling and Simulation a
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Top Articles
Center for Biophysical Modeling and Simulation and Department of Chemistry
73
(top 1%)
papers
9.5K
(top 1%)
citations
47
(top 1%)
h
-index
74
(top 1%)
g
-index
75
all documents
9.8K
doc citations
834
citing journals
121
times ranked
Top Articles
#
Title
Journal
Year
Citations
1
Flexible simple point-charge water model with improved liquid-state properties
Journal of Chemical Physics
2006
955
2
Unique Spatial Heterogeneity in Ionic Liquids
Journal of the American Chemical Society
2005
919
3
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
Journal of Chemical Physics
2008
651
4
Multiscale coarse graining of liquid-state systems
Journal of Chemical Physics
2005
531
5
Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures†
Journal of Physical Chemistry B
2007
431
6
Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
Accounts of Chemical Research
2006
395
7
Tail Aggregation and Domain Diffusion in Ionic Liquids
Journal of Physical Chemistry B
2006
387
8
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
Journal of Chemical Physics
2008
326
9
Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations
Accounts of Chemical Research
2007
304
10
Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations
Journal of Physical Chemistry B
2007
279
11
Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel
Journal of Physical Chemistry B
2006
230
12
The Properties of Water: Insights from Quantum Simulations
Journal of Physical Chemistry B
2009
199
13
Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory
Journal of Physical Chemistry B
2007
191
14
Modeling real dynamics in the coarse-grained representation of condensed phase systems
Journal of Chemical Physics
2006
184
15
Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects
Fluid Phase Equilibria
2010
182
16
Allostery of actin filaments: Molecular dynamics simulations and coarse-grained analysis
Proceedings of the National Academy of Sciences of the United States of America
2005
178
17
Coarse-Grained Modeling of the Actin Filament Derived from Atomistic-Scale Simulations
Biophysical Journal
2006
178
18
Multiscale Coarse-Graining of Ionic Liquids†
Journal of Physical Chemistry B
2006
174
19
A Systematic Methodology for Defining Coarse-Grained Sites in Large Biomolecules
Biophysical Journal
2008
153
20
Coarse-Grained Free Energy Functions for Studying Protein Conformational Changes: A Double-Well Network Model
Biophysical Journal
2007
124
21
Effective force coarse-graining
Physical Chemistry Chemical Physics
2009
124
22
Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field
Journal of Physical Chemistry B
2009
123
23
A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A 2A Adenosine Receptor
Structure
2009
118
24
Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation
Journal of Physical Chemistry B
2005
109
25
Nucleotide-dependent conformational states of actin
Proceedings of the National Academy of Sciences of the United States of America
2009
106
26
Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
Journal of Chemical Physics
2005
99
27
Systematic Coarse-graining of a Multicomponent Lipid Bilayer
Journal of Physical Chemistry B
2009
99
28
Multiscale Coarse-Graining of Monosaccharides
Journal of Physical Chemistry B
2007
86
29
Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II
Journal of the American Chemical Society
2009
84
30
Defining Coarse-Grained Representations of Large Biomolecules and Biomolecular Complexes from Elastic Network Models
Biophysical Journal
2009
82
31
Mechanisms of Passive Ion Permeation through Lipid Bilayers: Insights from Simulations
Journal of Physical Chemistry B
2006
80
32
Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)
Journal of Physical Chemistry B
2008
78
33
Kinetics of Proton Migration in Liquid Water
Journal of Physical Chemistry B
2010
75
34
Coupling Field Theory with Continuum Mechanics: A Simulation of Domain Formation in Giant Unilamellar Vesicles
Biophysical Journal
2005
71
35
The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
Journal of Physical Chemistry B
2010
67
36
A coarse-grained model for double-helix molecules in solution: Spontaneous helix formation and equilibrium properties
Journal of Chemical Physics
2005
65
37
A Multistate Empirical Valence Bond Description of Protonatable Amino Acids†
Journal of Physical Chemistry A
2006
62
38
Gating of the Mechanosensitive Channel Protein MscL: The Interplay of Membrane and Protein
Biophysical Journal
2008
62
39
Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales
Faraday Discussions
2010
62
40
Coarse-Graining in Interaction Space: A Systematic Approach for Replacing Long-Range Electrostatics with Short-Range Potentials
Journal of Physical Chemistry B
2008
61
41
Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1
Journal of Molecular Biology
2011
61
42
Protons May Leak through Pure Lipid Bilayers via a Concerted Mechanism
Biophysical Journal
2005
58
43
Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations
Journal of Chemical Physics
2005
56
44
Hybrid Coarse-Graining Approach for Lipid Bilayers at Large Length and Time Scales
Journal of Physical Chemistry B
2009
56
45
Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II
Journal of the American Chemical Society
2011
56
46
Fast centroid molecular dynamics: A force-matching approach for the predetermination of the effective centroid forces
Journal of Chemical Physics
2005
53
47
Proton Transport Pathway in the ClC Cl−/H+ Antiporter
Biophysical Journal
2009
50
48
Multi-Scale Modeling of Phase Separation in Mixed Lipid Bilayers
Biophysical Journal
2005
48
49
A Computational Study of the Closed and Open States of the Influenza A M2 Proton Channel
Biophysical Journal
2005
43
50
Multiscale simulation of transmembrane proteins
Journal of Structural Biology
2007
42
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