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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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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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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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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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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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Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation

Bioorganic & medicinal chemistry, 2012-12, Vol.20 (24), p.7194-7205

2012

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Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations

The European physical journal. ST, Special topics, 2016-10, Vol.225 (8-9), p.1391-1409

2016

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Wolf2Pack – Portal Based Atomistic Force-Field Development

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.802-808

2013

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Thermodynamics of the Hydroxyl Radical Addition to Isoprene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-07, Vol.112 (30), p.7064-7071

2008

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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

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

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

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

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?

Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation

Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations

Wolf2Pack – Portal Based Atomistic Force-Field Development

Thermodynamics of the Hydroxyl Radical Addition to Isoprene

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