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R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

Nucleic acids research, 2011-07, Vol.39 (Web Server issue), p.W511-W517

2011

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Polarization effects in molecular mechanical force fields

Journal of physics. Condensed matter, 2009-08, Vol.21 (33), p.333102-333102 (21)

2009

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The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (28), p.7821-7839

2010

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Interaction of Chondroitin and Hyaluronan Glycosaminoglycans with Surfaces of Carboxylated Carbon Nanotubes Studied Using Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.826

2023

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Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4610-4623

2012

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Molecular Simulations of Dodecyl-β-maltoside Micelles in Water: Influence of the Headgroup Conformation and Force Field Parameters

The journal of physical chemistry. B, 2011-01, Vol.115 (3), p.487-499

2011

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Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances

Physical chemistry chemical physics : PCCP, 2011-09, Vol.13 (33), p.15103-15121

2011

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β‑Hematin Crystal Formation: New Insights from Molecular Dynamics Simulations of Small Clusters in Condensed Phase

Crystal growth & design, 2016-04, Vol.16 (4), p.2249-2259

2016

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R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

Nucleic acids research, 2008-01, Vol.36 (Database issue), p.D360-D367

2008

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DNA oligonucleotides with A, T, G or C opposite an abasic site: structure and dynamics

Nucleic acids research, 2008-01, Vol.36 (1), p.253-262

2008

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Effects of Hypoxanthine Substitution in Peptide Nucleic Acids Targeting KRAS2 Oncogenic mRNA Molecules: Theory and Experiment

The journal of physical chemistry. B, 2013-10, Vol.117 (39), p.11584-11595

2013

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Multimeric Lactoside "Click Clusters" as Tools to Investigate the Effect of Linker Length in Specific Interactions with Peanut Lectin, Galectin-1, and -3

Chembiochem : a European journal of chemical biology, 2010-07, Vol.11 (10), p.1430-1442

2010

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Bindings of hMRP1 transmembrane peptides with dodecylphosphocholine and dodecyl-β-d-maltoside micelles: A molecular dynamics simulation study

Biochimica et biophysica acta, 2014-01, Vol.1838 (1), p.493-509

2014

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Multi-Mannosides Based on a Carbohydrate Scaffold: Synthesis, Force Field Development, Molecular Dynamics Studies, and Binding Affinities for Lectin Con A

Journal of organic chemistry, 2007-11, Vol.72 (24), p.9032-9045

2007

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Differential Solvation and Tautomer Stability of a Model Base Pair within the Minor and Major Grooves of DNA

Journal of the American Chemical Society, 2005-11, Vol.127 (44), p.15612-15617

2005

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Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes

ChemPlusChem (Weinheim, Germany), 2012-11, Vol.77 (11), p.1001-1016

2012

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unusual case of hemochromatosis due to a new compound heterozygosity in HFE (p.[Gly43Asp;His63Asp]+[Cys282Tyr]): structural implications with respect to binding with transferrin receptor 1

Human mutation, 2008, Vol.29 (1), p.206-206

2008

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Nuclear Magnetic Resonance Structural Studies and Molecular Modeling of Duplex DNA Containing Normal and 4‘-Oxidized Abasic Sites

Biochemistry (Easton), 2007-03, Vol.46 (11), p.3096-3107

2007

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γ-Radiolysis DNA Products: Synthesis of 6-(α-Thyminyl)-5,6-dihydro-4-thiothymine Derivatives

Journal of organic chemistry, 2004-07, Vol.69 (14), p.4797-4801

2004

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Synthesis, and functional properties of a modified human insulin A-chain: Implication in a 'mini-insulin' structure determination

Bioorganic & medicinal chemistry, 2002-07, Vol.10 (7), p.2111-2117

2002

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Phenotypic expression of the C282Y/Q283P compound heterozygosity in HFE and molecular modeling of the Q283P mutation effect

Blood cells, molecules, & diseases, 2003-05, Vol.30 (3), p.231-237

2003

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The Q283P amino-acid change in HFE leads to structural and functional consequences similar to those described for the mutated 282Y HFE protein

Human genetics, 2005-09, Vol.117 (5), p.467-475

2005

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Bugs in computational chemistry software and their consequences: the importance of the source code

Journal of molecular modeling, 2003-08, Vol.9 (4), p.271-272

2003

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Development of a Force Field Topology Database for Detergents for Molecular Dynamics Simulations with the Amber Force Fields

Biophysical journal, 2012-01, Vol.102 (3), p.395a-396a

2012

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AmberFFC, a flexible program to convert AMBER and GLYCAM force fields for use with commercial molecular modeling packages

Journal of molecular modeling, 2001-01, Vol.7 (11), p.422-432

2001

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R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

Polarization effects in molecular mechanical force fields

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

Interaction of Chondroitin and Hyaluronan Glycosaminoglycans with Surfaces of Carboxylated Carbon Nanotubes Studied Using Molecular Dynamics Simulations

Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water

Molecular Simulations of Dodecyl-β-maltoside Micelles in Water: Influence of the Headgroup Conformation and Force Field Parameters

Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances

β‑Hematin Crystal Formation: New Insights from Molecular Dynamics Simulations of Small Clusters in Condensed Phase

R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

DNA oligonucleotides with A, T, G or C opposite an abasic site: structure and dynamics

Effects of Hypoxanthine Substitution in Peptide Nucleic Acids Targeting KRAS2 Oncogenic mRNA Molecules: Theory and Experiment

Multimeric Lactoside "Click Clusters" as Tools to Investigate the Effect of Linker Length in Specific Interactions with Peanut Lectin, Galectin-1, and -3

Bindings of hMRP1 transmembrane peptides with dodecylphosphocholine and dodecyl-β-d-maltoside micelles: A molecular dynamics simulation study

Multi-Mannosides Based on a Carbohydrate Scaffold: Synthesis, Force Field Development, Molecular Dynamics Studies, and Binding Affinities for Lectin Con A

Differential Solvation and Tautomer Stability of a Model Base Pair within the Minor and Major Grooves of DNA

Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes

unusual case of hemochromatosis due to a new compound heterozygosity in HFE (p.[Gly43Asp;His63Asp]+[Cys282Tyr]): structural implications with respect to binding with transferrin receptor 1

Nuclear Magnetic Resonance Structural Studies and Molecular Modeling of Duplex DNA Containing Normal and 4‘-Oxidized Abasic Sites

γ-Radiolysis DNA Products: Synthesis of 6-(α-Thyminyl)-5,6-dihydro-4-thiothymine Derivatives

Synthesis, and functional properties of a modified human insulin A-chain: Implication in a 'mini-insulin' structure determination

Phenotypic expression of the C282Y/Q283P compound heterozygosity in HFE and molecular modeling of the Q283P mutation effect

The Q283P amino-acid change in HFE leads to structural and functional consequences similar to those described for the mutated 282Y HFE protein

Bugs in computational chemistry software and their consequences: the importance of the source code

Development of a Force Field Topology Database for Detergents for Molecular Dynamics Simulations with the Amber Force Fields

AmberFFC, a flexible program to convert AMBER and GLYCAM force fields for use with commercial molecular modeling packages

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