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GLYCAM06: A generalizable biomolecular force field. Carbohydrates

Journal of computational chemistry, 2008-03, Vol.29 (4), p.622-655

2008

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Mebendazole Mediates Proteasomal Degradation of GLI Transcription Factors in Acute Myeloid Leukemia

International journal of molecular sciences, 2021-10, Vol.22 (19), p.10670

2021

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Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241

PloS one, 2017, Vol.12 (11), p.e0187994

2017

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Solvent Interactions Determine Carbohydrate Conformation

Proceedings of the National Academy of Sciences - PNAS, 2001-09, Vol.98 (19), p.10541-10545

2001

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Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3854-3867

2019

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[{2,6-(Me₂NCH₂)₂C₆H₃}Sn]₂: An Intramolecularly Coordinated Diorganodistannyne

Angewandte Chemie (International ed.), 2008-02, Vol.47 (9), p.1650-1653

2008

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Open-Source Machine Learning in Computational Chemistry

Journal of chemical information and modeling, 2023-08, Vol.63 (15), p.4505-4532

2023

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Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

ACS omega, 2018-01, Vol.3 (1), p.419-432

2018

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Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O) n , n = 2−5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (1), p.303-309

2006

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Global Search for Minimum Energy (H2O) n Clusters, n = 3−5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (30), p.6773-6778

2005

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Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain

Journal of molecular modeling, 2013-02, Vol.19 (2), p.539-549

2013

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Mebendazole’s Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90

Journal of chemical information and modeling, 2022-08, Vol.62 (15), p.3604-3617

2022

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NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site

Angewandte Chemie (International ed.), 2011-03, Vol.50 (14), p.3308-3312

International ed. in English, 2011

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A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4719-4731

2012

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Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.1872-1881

2023

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Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field

Journal of computational chemistry, 2009-04, Vol.30 (6), p.910-921

2009

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Relative electronic and free energies of octane's unique conformations

Molecular physics, 2017-06, Vol.115 (9-12), p.1155-1165

2017

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ACPYPE update for nonuniform 1–4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS

SoftwareX, 2019-07, Vol.10, p.100241, Article 100241

2019

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Quantum Mechanical Study of the Nonbonded Forces in Water−Methanol Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-04, Vol.105 (16), p.4150-4155

2001

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Interaction of natural flavonoid eriocitrin with β-cyclodextrin and hydroxypropyl-β-cyclodextrin: an NMR and molecular dynamics investigation

New journal of chemistry, 2020-10, Vol.44 (38), p.16431-16441

2020

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Molecular Dynamics in the Energy Sector: Experiment and Modeling of the CO2/CH4 Mixture

Journal of chemical and engineering data, 2020-03, Vol.65 (3), p.1117-1123

2020

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Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (9), p.2209-2224

2012

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A modern workflow for force-field development – Bridging quantum mechanics and atomistic computational models

Computer physics communications, 2011-10, Vol.182 (10), p.2184-2191

2011

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Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis

Canadian journal of chemistry, 2006-04, Vol.84 (4), p.569-579

2006

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Do Hydroxyl Radical−Water Clusters, OH(H2O) n , n = 1−5, Exist in the Atmosphere?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-12, Vol.110 (49), p.13283-13289

2006

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GLYCAM06: A generalizable biomolecular force field. Carbohydrates

Mebendazole Mediates Proteasomal Degradation of GLI Transcription Factors in Acute Myeloid Leukemia

Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241

Solvent Interactions Determine Carbohydrate Conformation

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

[{2,6-(Me₂NCH₂)₂C₆H₃}Sn]₂: An Intramolecularly Coordinated Diorganodistannyne

Open-Source Machine Learning in Computational Chemistry

Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O) n , n = 2−5

Global Search for Minimum Energy (H2O) n Clusters, n = 3−5

Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain

Mebendazole’s Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90

NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation

Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field

Relative electronic and free energies of octane's unique conformations

ACPYPE update for nonuniform 1–4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS

Quantum Mechanical Study of the Nonbonded Forces in Water−Methanol Complexes

Interaction of natural flavonoid eriocitrin with β-cyclodextrin and hydroxypropyl-β-cyclodextrin: an NMR and molecular dynamics investigation

Molecular Dynamics in the Energy Sector: Experiment and Modeling of the CO2/CH4 Mixture

Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications

A modern workflow for force-field development – Bridging quantum mechanics and atomistic computational models

Reconciling solvent effects on rotamer populations in carbohydrates A joint MD and NMR analysis

Do Hydroxyl Radical−Water Clusters, OH(H2O) n , n = 1−5, Exist in the Atmosphere?

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