Can we predict reactivity using MO calculations? - Timothy Clark (J. Chem. Inf. Comput. Sci., 1990)

Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase. - Andreas Ritter von Onciul; Timothy Clark (J. Comput. Chem., 1993)

Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. - Guntram Rauhut; Timothy Clark (J. Comput. Chem., 1993)

The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials. - Bernd Beck; Guntram Rauhut; Timothy Clark (J. Comput. Chem., 1994)

Electronic publishing and the Web. - Henryette Roth; Timothy Clark (WebNet, 1996)

A new method for empirical force field calculations on localized and delocalized carbocations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1996)

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods. - Bernd Beck; Timothy Clark; Robert C. Glen (J. Comput. Chem., 1997)

Empirical force-field and ab initio calculations on delocalized open chain cations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1997)

Empirical force field and ab initio calculations on allyl cations. - Bernd Reindl; Timothy Clark; Paul von Ragué Schleyer (J. Comput. Chem., 1997)

Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures. - Bernd Beck; Anselm H. C. Horn; John E. Carpenter; Timothy Clark (J. Chem. Inf. Comput. Sci., 1998)

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP. - Bernd Beck; Andreas Breindl; Timothy Clark (J. Chem. Inf. Comput. Sci., 2000)

A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation. - Andrew J. Chalk; Bernd Beck; Timothy Clark (J. Chem. Inf. Comput. Sci., 2001)

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure. - Andrew J. Chalk; Bernd Beck; Timothy Clark (J. Chem. Inf. Comput. Sci., 2001)

The structure and stability of Si60 and Ge60 cages: A computational study. - Zhongfang Chen; Haijun Jiao; Gotthard Seifert; Anselm H. C. Horn; Dengke Yu; Timothy Clark; Walter Thiel; Paul von Ragué Schleyer (J. Comput. Chem., 2003)

Enthalpies of formation from B3LYP calculations. - Paul Winget; Timothy Clark (J. Comput. Chem., 2004)

New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. - Bernd Ehresmann; Marcel J. de Groot; Alexander Alex; Timothy Clark (J. Chem. Inf. Model., 2004)

Surface-Integral QSPR Models: Local Energy Properties. - Bernd Ehresmann; Marcel J. de Groot; Timothy Clark (J. Chem. Inf. Model., 2005)

Nanoporous Carbon Allotropes by Septupling Map Operations. - Jr-Hung Lin; Timothy Clark (J. Chem. Inf. Model., 2005)

In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors. - Andreas H. Göller; Matthias Hennemann; Jörg Keldenich; Timothy Clark (J. Chem. Inf. Model., 2006)

Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression. - Christian Kramer; Christofer S. Tautermann; David J. Livingstone; David W. Salt; David C. Whitley; Bernd Beck; Timothy Clark (J. Chem. Inf. Model., 2009)

Tautomers and reference 3D-structures: the orphans of in silico drug design. - Timothy Clark (J. Comput. Aided Mol. Des., 2010)

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier. - Christian Kramer; Bernd Beck; Timothy Clark (J. Chem. Inf. Model., 2010)

A Surface-Integral Model for Log POW. - Christian Kramer; Bernd Beck; Timothy Clark (J. Chem. Inf. Model., 2010)

Conformation-Dependent QSPR Models: logPOW. - Markus Muehlbacher; Ahmed M. El Kerdawy; Christian Kramer; Brian Hudson; Timothy Clark (J. Chem. Inf. Model., 2011)

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. - Stefan Güssregen; Hans Matter; Gerhard Hessler; Marco Müller 002; K. Friedemann Schmidt; Timothy Clark (J. Chem. Inf. Model., 2012)

Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties. - Ahmed M. El Kerdawy; Christian R. Wick; Matthias Hennemann; Timothy Clark (J. Chem. Inf. Model., 2012)

Geospatial site suitability modeling for US department of defense humanitarian assistance projects. - Timothy Clark; Rich Curran (ISCRAM, 2013)

Quantum Mechanics-Based Properties for 3D-QSAR. - Ahmed M. El Kerdawy; Stefan Güssregen; Hans Matter; Matthias Hennemann; Timothy Clark (J. Chem. Inf. Model., 2013)

Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths. - Ahmed M. El Kerdawy; Christofer S. Tautermann; Timothy Clark; Thomas Fox (J. Chem. Inf. Model., 2013)

Quantum-mechanics-based molecular interaction fields for 3D-QSAR. - Ahmed M. El Kerdawy; Stefan Güssregen; Hans Matter; Matthias Hennemann; Timothy Clark (J. Cheminformatics, 2014)

Parameterization to NDDO-based polarizable force field. - Heike Thomas; Matthias Hennemann; Stefan Güssregen; Timothy Clark (J. Cheminformatics, 2014)

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin. - Elke Haensele; Noureldin Saleh; Christopher M. Read; Lee Banting; David C. Whitley; Timothy Clark (J. Chem. Inf. Model., 2016)

Big Data to Knowledge (BD2K) and the Application of Metadata. - Guoqian Jiang; Walter S. Campbell; Timothy Clark; Cui Tao; Mark A. Musen (AMIA, 2017)

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. - Elke Haensele; Nawel Mele; Marija Miljak; Christopher M. Read; David C. Whitley; Lee Banting; Carla Delépée; Jana Sopkova-de Oliveira Santos; Alban Lepailleur; Ronan Bureau; Jonathan W. Essex; Timothy Clark (J. Chem. Inf. Model., 2017)

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. - Noureldin Saleh; Passainte Ibrahim; Giorgio Saladino; Francesco L. Gervasio; Timothy Clark (J. Chem. Inf. Model., 2017)

The hpCADD NDDO Hamiltonian: Parametrization. - Heike Thomas; Matthias Hennemann; Patrick Kibies; Franziska Hoffgaard; Stefan Güssregen; Gerhard Hessler; Stefan M. Kast; Timothy Clark (J. Chem. Inf. Model., 2017)

Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research. - Halil Kilicoglu; Aurélie Névéol; Timothy Clark; Hua Xu 001; Neil R. Smalheiser (AMIA, 2018)

Universal Activation Index for Class A GPCRs. - Passainte Ibrahim; David Wifling; Timothy Clark (J. Chem. Inf. Model., 2019)

Propagation of Holes and Electrons in Metal-Organic Frameworks. - Maximilian Kriebel; Matthias Hennemann; Frank R. Beierlein; Dana D. Medina; Thomas Bein; Timothy Clark (J. Chem. Inf. Model., 2019)

Detecting areas of social unrest through natural language processing on social media. - Timothy Clark; Deepti Joshi (J. Comput. Sci. Coll., 2019)

General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2023)

Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2023)

Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2024)

Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors. - Jacqueline C. Calderón; Eva Plut; Max Keller; Chiara Cabrele; Oliver Reiser; Francesco L. Gervasio; Timothy Clark (J. Chem. Inf. Model., 2024)