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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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Large-Scale Distributed Training of Transformers for Chemical Fingerprinting

Journal of chemical information and modeling, 2022-10, Vol.62 (20), p.4852-4862

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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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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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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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, 1996-11, Vol.29 (11), p.522-528

1996

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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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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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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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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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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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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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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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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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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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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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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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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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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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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

Large-Scale Distributed Training of Transformers for Chemical Fingerprinting

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

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

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

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

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

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

Understanding the Solvent Contribution to Chemical Reaction Barriers

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

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

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

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

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

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

Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil

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

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

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