Timothy Clark

Publication Activity (10 Years)

Years Active: 1990-2024
Publications (10 Years): 12

Top Topics

Binding Peptides

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Jacqueline C. Calderón, Eva Plut, Max Keller, Chiara Cabrele, Oliver Reiser, Francesco L. Gervasio, Timothy Clark
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors. J. Chem. Inf. Model. 64 (1) (2024)
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
-Adrenergic Receptor. J. Chem. Inf. Model. 64 (6) (2024)
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
-Adrenergic Receptor: Ligand Modes of Action. J. Chem. Inf. Model. 63 (20) (2023)
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor. J. Chem. Inf. Model. 63 (10) (2023)
Passainte Ibrahim, David Wifling, Timothy Clark
Universal Activation Index for Class A GPCRs. J. Chem. Inf. Model. 59 (9) (2019)
Maximilian Kriebel, Matthias Hennemann, Frank R. Beierlein, Dana D. Medina, Thomas Bein, Timothy Clark
Propagation of Holes and Electrons in Metal-Organic Frameworks. J. Chem. Inf. Model. 59 (12) (2019)
Halil Kilicoglu, Aurélie Névéol, Timothy Clark, Hua Xu, Neil R. Smalheiser
Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research. AMIA (2018)
Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark
The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. 57 (8) (2017)
Noureldin Saleh, Passainte Ibrahim, Giorgio Saladino, Francesco L. Gervasio, Timothy Clark
An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. J. Chem. Inf. Model. 57 (5) (2017)
Guoqian Jiang, Walter S. Campbell, Timothy Clark, Cui Tao, Mark A. Musen
Big Data to Knowledge (BD2K) and the Application of Metadata. AMIA (2017)
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
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. J. Chem. Inf. Model. 57 (2) (2017)
Elke Haensele, Noureldin Saleh, Christopher M. Read, Lee Banting, David C. Whitley, Timothy Clark
Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin. J. Chem. Inf. Model. 56 (9) (2016)
Ahmed El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
Quantum-mechanics-based molecular interaction fields for 3D-QSAR. J. Cheminformatics 6 (S-1) (2014)
Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark
Parameterization to NDDO-based polarizable force field. J. Cheminformatics 6 (S-1) (2014)
Ahmed El Kerdawy, Christofer S. Tautermann, Timothy Clark, Thomas Fox
Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths. J. Chem. Inf. Model. 53 (12) (2013)
Ahmed El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
Quantum Mechanics-Based Properties for 3D-QSAR. J. Chem. Inf. Model. 53 (6) (2013)
Timothy Clark, Rich Curran
Geospatial site suitability modeling for US department of defense humanitarian assistance projects. ISCRAM (2013)
Ahmed El Kerdawy, Christian R. Wick, Matthias Hennemann, Timothy Clark
Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties. J. Chem. Inf. Model. 52 (4) (2012)
Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. J. Chem. Inf. Model. 52 (9) (2012)
Markus Muehlbacher, Ahmed El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark
. J. Chem. Inf. Model. 51 (9) (2011)
Christian Kramer, Bernd Beck, Timothy Clark
. J. Chem. Inf. Model. 50 (3) (2010)
Timothy Clark
drug design. J. Comput. Aided Mol. Des. 24 (6-7) (2010)
Christian Kramer, Bernd Beck, Timothy Clark
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier. J. Chem. Inf. Model. 50 (3) (2010)
Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark
-Values for Multiple Linear Regression. J. Chem. Inf. Model. 49 (1) (2009)
Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark
In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors. J. Chem. Inf. Model. 46 (2) (2006)
Bernd Ehresmann, Marcel J. de Groot, Timothy Clark
Surface-Integral QSPR Models: Local Energy Properties. J. Chem. Inf. Model. 45 (4) (2005)
Jr-Hung Lin, Timothy Clark
Nanoporous Carbon Allotropes by Septupling Map Operations. J. Chem. Inf. Model. 45 (4) (2005)
Bernd Ehresmann, Marcel J. de Groot, Alexander Alex, Timothy Clark
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. J. Chem. Inf. Model. 44 (2) (2004)
Paul Winget, Timothy Clark
Enthalpies of formation from B3LYP calculations. J. Comput. Chem. 25 (5) (2004)
Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer
The structure and stability of Si60 and Ge60 cages: A computational study. J. Comput. Chem. 24 (8) (2003)
Andrew J. Chalk, Bernd Beck, Timothy Clark
A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
Andrew J. Chalk, Bernd Beck, Timothy Clark
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure. J. Chem. Inf. Comput. Sci. 41 (4) (2001)
Bernd Beck, Andreas Breindl, Timothy Clark
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP. J. Chem. Inf. Comput. Sci. 40 (4) (2000)
Bernd Beck, Anselm H. C. Horn, John E. Carpenter, Timothy Clark
Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures. J. Chem. Inf. Comput. Sci. 38 (6) (1998)
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
Empirical force-field and ab initio calculations on delocalized open chain cations. J. Comput. Chem. 18 (1) (1997)
Bernd Beck, Timothy Clark, Robert C. Glen
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods. J. Comput. Chem. 18 (6) (1997)
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
Empirical force field and ab initio calculations on allyl cations. J. Comput. Chem. 18 (4) (1997)
Henryette Roth, Timothy Clark
Electronic publishing and the Web. WebNet (1996)
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
A new method for empirical force field calculations on localized and delocalized carbocations. J. Comput. Chem. 17 (12) (1996)
Bernd Beck, Guntram Rauhut, Timothy Clark
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials. J. Comput. Chem. 15 (10) (1994)
Guntram Rauhut, Timothy Clark
Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. J. Comput. Chem. 14 (5) (1993)
Andreas Ritter von Onciul, Timothy Clark
Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase. J. Comput. Chem. 14 (4) (1993)
Timothy Clark
Can we predict reactivity using MO calculations? J. Chem. Inf. Comput. Sci. 30 (4) (1990)