Timothy Clark

45 papers Misc 2Journal 41Unranked 2
YearRankTypeTitle / Venue / Authors
2025 J jnl
Standards in the Preparation of Biomedical Research Metadata: A Bridge2AI Perspective.
CoRR
J. Harry Caufield, Satrajit Ghosh, Sek Wong Kong, Jillian Parker, Nathan C. Sheffield, Bhavesh Patel, Andrew Williams, Timothy Clark, Monica C. Munoz-Torres
2024 J jnl
Determinants of Neutral Antagonism and Inverse Agonism in the β
J. Chem. Inf. Model.
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
2024 J jnl
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors.
J. Chem. Inf. Model.
Jacqueline C. Calderón, Eva Plut, Max Keller, Chiara Cabrele, Oliver Reiser, Francesco L. Gervasio, Timothy Clark
2023 J jnl
Activation/Deactivation Free-Energy Profiles for the β
J. Chem. Inf. Model.
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
2023 J jnl
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor.
J. Chem. Inf. Model.
Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
2019 J jnl
Detecting areas of social unrest through natural language processing on social media.
J. Comput. Sci. Coll.
Timothy Clark, Deepti Joshi
2019 J jnl
Propagation of Holes and Electrons in Metal-Organic Frameworks.
J. Chem. Inf. Model.
Maximilian Kriebel, Matthias Hennemann, Frank R. Beierlein, Dana D. Medina, Thomas Bein, Timothy Clark
2019 J jnl
Universal Activation Index for Class A GPCRs.
J. Chem. Inf. Model.
Passainte Ibrahim, David Wifling, Timothy Clark
2018 Misc conf
Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research.
AMIA
Halil Kilicoglu, Aurélie Névéol, Timothy Clark, Hua Xu, Neil R. Smalheiser
2017 J jnl
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.
Noureldin Saleh, Passainte Ibrahim, Giorgio Saladino, Francesco L. Gervasio, Timothy Clark
2017 Misc conf
Big Data to Knowledge (BD2K) and the Application of Metadata.
AMIA
Guoqian Jiang, Walter S. Campbell, Timothy Clark, Cui Tao, Mark A. Musen
2017 J jnl
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.
J. Chem. Inf. Model.
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
2017 J jnl
The hpCADD NDDO Hamiltonian: Parametrization.
J. Chem. Inf. Model.
Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark
2016 J jnl
Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin.
J. Chem. Inf. Model.
Elke Haensele, Noureldin Saleh, Christopher M. Read, Lee Banting, David C. Whitley, Timothy Clark
2014 J jnl
Parameterization to NDDO-based polarizable force field.
J. Cheminformatics
Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark
2014 J jnl
Quantum-mechanics-based molecular interaction fields for 3D-QSAR.
J. Cheminformatics
Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
2013 J jnl
Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths.
J. Chem. Inf. Model.
Ahmed M. El Kerdawy, Christofer S. Tautermann, Timothy Clark, Thomas Fox
2013 — conf
Geospatial site suitability modeling for US department of defense humanitarian assistance projects.
ISCRAM
Timothy Clark, Rich Curran
2013 J jnl
Quantum Mechanics-Based Properties for 3D-QSAR.
J. Chem. Inf. Model.
Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
2012 J jnl
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.
J. Chem. Inf. Model.
Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark
2012 J jnl
Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties.
J. Chem. Inf. Model.
Ahmed M. El Kerdawy, Christian R. Wick, Matthias Hennemann, Timothy Clark
2011 J jnl
Conformation-Dependent QSPR Models: logP
J. Chem. Inf. Model.
Markus Muehlbacher, Ahmed M. El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark
2010 J jnl
A Surface-Integral Model for Log
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2010 J jnl
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier.
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2010 J jnl
Tautomers and reference 3D-structures: the orphans of
J. Comput. Aided Mol. Des.
Timothy Clark
2009 J jnl
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical
J. Chem. Inf. Model.
Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark
2006 J jnl
In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors.
J. Chem. Inf. Model.
Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark
2005 J jnl
Nanoporous Carbon Allotropes by Septupling Map Operations.
J. Chem. Inf. Model.
Jr-Hung Lin, Timothy Clark
2005 J jnl
Surface-Integral QSPR Models: Local Energy Properties.
J. Chem. Inf. Model.
Bernd Ehresmann, Marcel J. de Groot, Timothy Clark
2004 J jnl
Enthalpies of formation from B3LYP calculations.
J. Comput. Chem.
Paul Winget, Timothy Clark
2004 J jnl
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them.
J. Chem. Inf. Model.
Bernd Ehresmann, Marcel J. de Groot, Alexander Alex, Timothy Clark
2003 J jnl
The structure and stability of Si60 and Ge60 cages: A computational study.
J. Comput. Chem.
Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer
2001 J jnl
A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation.
J. Chem. Inf. Comput. Sci.
Andrew J. Chalk, Bernd Beck, Timothy Clark
2001 J jnl
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure.
J. Chem. Inf. Comput. Sci.
Andrew J. Chalk, Bernd Beck, Timothy Clark
2000 J jnl
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP.
J. Chem. Inf. Comput. Sci.
Bernd Beck, Andreas Breindl, Timothy Clark
1998 J jnl
Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures.
J. Chem. Inf. Comput. Sci.
Bernd Beck, Anselm H. C. Horn, John E. Carpenter, Timothy Clark
1997 J jnl
Empirical force field and ab initio calculations on allyl cations.
J. Comput. Chem.
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
1997 J jnl
Empirical force-field and ab initio calculations on delocalized open chain cations.
J. Comput. Chem.
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
1997 J jnl
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.
J. Comput. Chem.
Bernd Beck, Timothy Clark, Robert C. Glen
1996 J jnl
A new method for empirical force field calculations on localized and delocalized carbocations.
J. Comput. Chem.
Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer
1996 — conf
Electronic publishing and the Web.
WebNet
Henryette Roth, Timothy Clark
1994 J jnl
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.
J. Comput. Chem.
Bernd Beck, Guntram Rauhut, Timothy Clark
1993 J jnl
Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase.
J. Comput. Chem.
Andreas Ritter von Onciul, Timothy Clark
1993 J jnl
Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations.
J. Comput. Chem.
Guntram Rauhut, Timothy Clark
1990 J jnl
Can we predict reactivity using MO calculations?
J. Chem. Inf. Comput. Sci.
Timothy Clark