Timothy Clark

J. Chem. Inf. Model., January, 2024

2023

Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action.

[BibT_eX]

[DOI]

Jacqueline C. Calderón

Passainte Ibrahim

Dorothea Gobbo

Francesco Luigi Gervasio

J. Chem. Inf. Model., October, 2023

2019

Propagation of Holes and Electrons in Metal-Organic Frameworks.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2019

Universal Activation Index for Class A GPCRs.

[BibT_eX]

[DOI]

Passainte Ibrahim

David Wifling

J. Chem. Inf. Model., 2019

2018

Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research.

[BibT_eX]

[DOI]

Proceedings of the AMIA 2018, 2018

2017

The hpCADD NDDO Hamiltonian: Parametrization.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., August, 2017

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands.

[BibT_eX]

[DOI]

Noureldin Saleh

Passainte Ibrahim

Giorgio Saladino

Francesco L. Gervasio

Jana Sopkova-de Oliveira Santos

J. Chem. Inf. Model., 2017

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2017

Big Data to Knowledge (BD2K) and the Application of Metadata.

[BibT_eX]

[DOI]

Proceedings of the AMIA 2017, 2017

2016

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2016

2014

Parameterization to NDDO-based polarizable force field.

[BibT_eX]

[DOI]

J. Cheminformatics, 2014

Quantum-mechanics-based molecular interaction fields for 3D-QSAR.

[BibT_eX]

[DOI]

J. Cheminformatics, 2014

2013

Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths.

[BibT_eX]

[DOI]

Ahmed M. El Kerdawy

Christofer S. Tautermann

Thomas Fox

J. Chem. Inf. Model., 2013

Quantum Mechanics-Based Properties for 3D-QSAR.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2013

Geospatial site suitability modeling for US department of defense humanitarian assistance projects.

[BibT_eX]

[DOI]

Rich Curran

Proceedings of the 10th Proceedings of the International Conference on Information Systems for Crisis Response and Management, 2013

2012

Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2012

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.

[BibT_eX]

[DOI]

K. Friedemann Schmidt

J. Chem. Inf. Model., 2012

2011

Conformation-Dependent QSPR Models: logPOW.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2011

2010

A Surface-Integral Model for Log POW.

[BibT_eX]

[DOI]

Christian Kramer

J. Chem. Inf. Model., 2010

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier.

[BibT_eX]

[DOI]

Christian Kramer

J. Chem. Inf. Model., 2010

Tautomers and reference 3D-structures: the orphans of in silico drug design.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2010

2009

Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression.

[BibT_eX]

[DOI]

Christian Kramer

Christofer S. Tautermann

J. Chem. Inf. Model., 2009

2006

In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2006

2005

Nanoporous Carbon Allotropes by Septupling Map Operations.

[BibT_eX]

[DOI]

Jr-Hung Lin

J. Chem. Inf. Model., 2005

Surface-Integral QSPR Models: Local Energy Properties.

[BibT_eX]

[DOI]

Bernd Ehresmann

Marcel J. de Groot

J. Chem. Inf. Model., 2005

2004

New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2004

Enthalpies of formation from B3LYP calculations.

[BibT_eX]

[DOI]

Paul Winget

J. Comput. Chem., 2004

2003

The structure and stability of Si60 and Ge60 cages: A computational study.

[BibT_eX]

[DOI]

J. Comput. Chem., 2003

2001

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure.

[BibT_eX]

[DOI]

Andrew J. Chalk

J. Chem. Inf. Comput. Sci., 2001

A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation.

[BibT_eX]

[DOI]

Andrew J. Chalk

J. Chem. Inf. Comput. Sci., 2001

2000

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP.

[BibT_eX]

[DOI]

Andreas Breindl

J. Chem. Inf. Comput. Sci., 2000

1998

Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures.

[BibT_eX]

[DOI]

J. Chem. Inf. Comput. Sci., 1998

1997

Empirical force field and ab initio calculations on allyl cations.

[BibT_eX]

[DOI]

Bernd Reindl

J. Comput. Chem., 1997

Empirical force-field and ab initio calculations on delocalized open chain cations.

[BibT_eX]

[DOI]

Bernd Reindl

J. Comput. Chem., 1997

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.

[BibT_eX]

[DOI]

Robert C. Glen

J. Comput. Chem., 1997

1996

A new method for empirical force field calculations on localized and delocalized carbocations.

[BibT_eX]

[DOI]

Bernd Reindl

J. Comput. Chem., 1996

Electronic publishing and the Web.

[BibT_eX]

Henryette Roth

Proceedings of WebNet 96, 1996

1994

The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.

[BibT_eX]

[DOI]

Guntram Rauhut

J. Comput. Chem., 1994

1993

Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations.

[BibT_eX]

[DOI]

Guntram Rauhut

Andreas Ritter von Onciul

J. Comput. Chem., 1993

Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase.

[BibT_eX]

[DOI]

J. Comput. Chem., 1993

1990

Can we predict reactivity using MO calculations?

[BibT_eX]

[DOI]