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GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

Soft matter, 2012-01, Vol.8 (37), p.9617-9627

2012

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Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-02, Vol.110 (6), p.2269-2282

2006

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Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields

Journal of computational chemistry, 2008-01, Vol.29 (1), p.24-37

2008

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Lipid21: Complex Lipid Membrane Simulations with AMBER

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1726-1736

2022

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Sphalerite is a geochemical catalyst for carbon−hydrogen bond activation

Proceedings of the National Academy of Sciences - PNAS, 2014-08, Vol.111 (32), p.11642-11645

2014

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Organic functional group transformations in water at elevated temperature and pressure: Reversibility, reactivity, and mechanisms

Geochimica et cosmochimica acta, 2013-03, Vol.104, p.194-209

2013

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Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

Protein engineering, design and selection, 2011-01, Vol.24 (1-2), p.197-207

2011

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Modulation of Structure and Dynamics of Cardiac Troponin by Phosphorylation and Mutations Revealed by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2023-10, Vol.127 (41), p.8736-8748

2023

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Lipid14: The Amber Lipid Force Field

Journal of chemical theory and computation, 2014-02, Vol.10 (2), p.865-879

2014

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Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis

Accounts of chemical research, 2009-09, Vol.42 (9), p.1322-1331

2009

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Dynamics of Bimolecular Photoinduced Electron-Transfer Reactions

Accounts of chemical research, , Vol.29 (11), p.522-528

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Hydrothermal One-Electron Oxidation of Carboxylic Acids in the Presence of Iron Oxide Minerals

ACS earth and space chemistry, 2021-10, Vol.5 (10), p.2715-2728

2021

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A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field

The journal of physical chemistry. B, 2015-09, Vol.119 (38), p.12424-12435

2015

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Modulation of cardiac thin filament structure by phosphorylated troponin-I analyzed by protein-protein docking and molecular dynamics simulation

Archives of biochemistry and biophysics, 2022-08, Vol.725, p.109282-109282, Article 109282

2022

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Protein identification and quantification by two-dimensional infrared spectroscopy: Implications for an all-optical proteomic platform

Proceedings of the National Academy of Sciences - PNAS, 2008-10, Vol.105 (40), p.15352-15357

2008

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Understanding the Solvent Contribution to Chemical Reaction Barriers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (49), p.10490-10499

2019

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Journal of the American Chemical Society, 1995-05, Vol.117 (19), p.5179-5197

1995

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Kinetics and Mechanisms of Hydrothermal Dehydration of Cyclic 1,2- and 1,4-Diols

Journal of organic chemistry, 2022-11, Vol.87 (21), p.14299-14307

2022

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Reversible Electrochemical Trapping of Carbon Dioxide Using 4,4′-Bipyridine That Does Not Require Thermal Activation

The journal of physical chemistry letters, 2015-12, Vol.6 (24), p.4943-4946

2015

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Two-Electron Sensitization: A New Concept for Silver Halide Photography

Journal of the American Chemical Society, 2000-12, Vol.122 (48), p.11934-11943

2000

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Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (28), p.18393-18402

2015

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Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (17), p.4285-4293

2018

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Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila

The journal of physical chemistry. B, 1999-04, Vol.103 (13), p.2543-2553

1999

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All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields

Chemical communications (Cambridge, England), 2015-03, Vol.51 (21), p.4402-4405

2015

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Kinetics of Reductive N−O Bond Fragmentation: The Role of a Conical Intersection

Journal of the American Chemical Society, 2002-12, Vol.124 (51), p.15225-15238

2002

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GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields

Lipid21: Complex Lipid Membrane Simulations with AMBER

Sphalerite is a geochemical catalyst for carbon−hydrogen bond activation

Organic functional group transformations in water at elevated temperature and pressure: Reversibility, reactivity, and mechanisms

Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction

Modulation of Structure and Dynamics of Cardiac Troponin by Phosphorylation and Mutations Revealed by Molecular Dynamics Simulations

Lipid14: The Amber Lipid Force Field

Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis

Dynamics of Bimolecular Photoinduced Electron-Transfer Reactions

Hydrothermal One-Electron Oxidation of Carboxylic Acids in the Presence of Iron Oxide Minerals

A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field

Modulation of cardiac thin filament structure by phosphorylated troponin-I analyzed by protein-protein docking and molecular dynamics simulation

Protein identification and quantification by two-dimensional infrared spectroscopy: Implications for an all-optical proteomic platform

Understanding the Solvent Contribution to Chemical Reaction Barriers

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Kinetics and Mechanisms of Hydrothermal Dehydration of Cyclic 1,2- and 1,4-Diols

Reversible Electrochemical Trapping of Carbon Dioxide Using 4,4′-Bipyridine That Does Not Require Thermal Activation

Two-Electron Sensitization: A New Concept for Silver Halide Photography

Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors

Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila

All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields

Kinetics of Reductive N−O Bond Fragmentation: The Role of a Conical Intersection

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