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ORCIDTimothy Clark
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2020 – today
- 2024
[j39]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): 205-218 (2024)- [j38]Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark:
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor. J. Chem. Inf. Model. 64(6): 2045-2057 (2024) - 2023
- [j37]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): 3105-3117 (2023) - [j36]Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark:
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action. J. Chem. Inf. Model. 63(20): 6332-6343 (2023)
2010 – 2019
- 2019
- [j35]Passainte Ibrahim, David Wifling, Timothy Clark:
Universal Activation Index for Class A GPCRs. J. Chem. Inf. Model. 59(9): 3938-3945 (2019) - [j34]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): 5057-5064 (2019) - 2018
- [c4]Halil Kilicoglu, Aurélie Névéol, Timothy Clark, Hua Xu, Neil R. Smalheiser:
Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research. AMIA 2018 - 2017
- [j33]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): 298-310 (2017) - [j32]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): 1210-1217 (2017) - [j31]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): 1907-1922 (2017) - [c3]Guoqian Jiang, Walter S. Campbell, Timothy Clark, Cui Tao, Mark A. Musen:
Big Data to Knowledge (BD2K) and the Application of Metadata. AMIA 2017 - 2016
- [j30]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): 1798-1807 (2016) - 2014
- [j29]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum-mechanics-based molecular interaction fields for 3D-QSAR. J. Cheminformatics 6(S-1): 10 (2014) - [j28]Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark:
Parameterization to NDDO-based polarizable force field. J. Cheminformatics 6(S-1): 53 (2014) - 2013
- [j27]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum Mechanics-Based Properties for 3D-QSAR. J. Chem. Inf. Model. 53(6): 1486-1502 (2013) - [j26]Ahmed M. 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): 3262-3272 (2013) - [c2]Timothy Clark, Rich Curran:
Geospatial site suitability modeling for US department of defense humanitarian assistance projects. ISCRAM 2013 - 2012
- [j25]Ahmed M. 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): 1061-1071 (2012) - [j24]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): 2441-2453 (2012) - 2011
- [j23]Markus Muehlbacher, Ahmed M. El Kerdawy, Christian Kramer, Brian Hudson, Timothy Clark:
Conformation-Dependent QSPR Models: logPOW. J. Chem. Inf. Model. 51(9): 2408-2416 (2011) - 2010
- [j22]Timothy Clark:
Tautomers and reference 3D-structures: the orphans of in silico drug design. J. Comput. Aided Mol. Des. 24(6-7): 605-611 (2010) - [j21]Christian Kramer, Bernd Beck, Timothy Clark:
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier. J. Chem. Inf. Model. 50(3): 404-414 (2010) - [j20]Christian Kramer, Bernd Beck, Timothy Clark:
A Surface-Integral Model for Log POW. J. Chem. Inf. Model. 50(3): 429-436 (2010)
2000 – 2009
- 2009
- [j19]Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark:
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression. J. Chem. Inf. Model. 49(1): 28-34 (2009) - 2006
- [j18]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): 648-658 (2006) - 2005
- [j17]Jr-Hung Lin, Timothy Clark:
Nanoporous Carbon Allotropes by Septupling Map Operations. J. Chem. Inf. Model. 45(4): 1010-1016 (2005) - [j16]Bernd Ehresmann, Marcel J. de Groot, Timothy Clark:
Surface-Integral QSPR Models: Local Energy Properties. J. Chem. Inf. Model. 45(4): 1053-1060 (2005) - 2004
- [j15]Paul Winget, Timothy Clark:
Enthalpies of formation from B3LYP calculations. J. Comput. Chem. 25(5): 725-733 (2004) - [j14]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): 658-668 (2004) - 2003
- [j13]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): 948-953 (2003) - 2001
- [j12]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): 457-462 (2001) - [j11]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): 1053-1059 (2001) - 2000
- [j10]Bernd Beck, Andreas Breindl, Timothy Clark:
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP. J. Chem. Inf. Comput. Sci. 40(4): 1046-1051 (2000)
1990 – 1999
- 1998
- [j9]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): 1214-1217 (1998) - 1997
- [j8]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): 28-44 (1997) - [j7]Bernd Reindl, Timothy Clark, Paul von Ragué Schleyer:
Empirical force field and ab initio calculations on allyl cations. J. Comput. Chem. 18(4): 533-551 (1997) - [j6]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): 744-756 (1997) - 1996
- [j5]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): 1406-1430 (1996) - [c1]Henryette Roth, Timothy Clark:
Electronic publishing and the Web. WebNet 1996 - 1994
- [j4]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): 1064-1073 (1994) - 1993
- [j3]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): 392-400 (1993) - [j2]Guntram Rauhut, Timothy Clark:
Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. J. Comput. Chem. 14(5): 503-509 (1993) - 1990
- [j1]Timothy Clark:
Can we predict reactivity using MO calculations? J. Chem. Inf. Comput. Sci. 30(4): 373-376 (1990)
Coauthor Index
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