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Computational chemistry
Results: 1931

#	Item
131	The development of a new docking score, taking account of the fourth dimension Rob Smith, Ben Tehan, Andrea Bortolato, Simon Cross Heptares Therapeutics Ltd., BioPark, Broadwater Road, Welwyn Garden City, Hertfordshire, Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-22 08:25:51 Computational chemistry Medicinal chemistry Computational neuroscience Drug discovery Deep learning Artificial neural network Random forest Docking TensorFlow Scoring rule
132	Journal of Computational Physics–9840 Contents lists available at ScienceDirect Journal of Computational Physics journal homepage: www.elsevier.com/locate/jcp Add to Reading List Source URL: foalab.earth.ox.ac.uk Language: English - Date: 2008-10-20 08:03:46 Phase transitions Materials science Equilibrium chemistry Convection Rayleigh number Directional solidification Fluid dynamics Eutectic system Partition coefficient Enthalpy Phase diagram Diffusion
133	Curriculum Vitae Barbara Zdrazil University of Vienna, Department of Pharmaceutical Chemistry Division of Drug Design and Medicinal Chemistry, Pharmacoinformatics Research Group A-1190, Vienna, Althanstraße 14 Add to Reading List Source URL: pharminfo.univie.ac.at Language: English - Date: 2016-01-21 04:55:30 Drug discovery Pharmaceutical industry Cheminformatics Computational chemistry Pharmacoinformatics Pharmacist Medical research
134	JOURNAL OF GEOPHYSICAL RESEARCH, VOL. 111, D01302, doi:2005JD006149, 2006 Uncertainty in a chemistry-transport model due to physical parameterizations and numerical approximations: An ensemble approach applied t Add to Reading List Source URL: cerea.enpc.fr Language: English - Date: 2007-02-20 10:27:47 Operations research Computational science Simulation Climate modeling Monte Carlo method Accuracy and precision Atmospheric chemistry
135	ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011 Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:28:35 Quantum chemistry Computational chemistry Theoretical chemistry Multi-configurational self-consistent field Electronic correlation GAMESS Complete active space Coupled cluster MOLCAS Configuration interaction Ab initio quantum chemistry methods NWChem
136	Characterizing the Domain of QSAR Models Predicting Genotoxicity Kevin P. Cross1, Lidiya Stavitskaya2, R. Daniel Benz2, Naomi L. Kruhlak2 1Leadscope, Inc., Columbus, OH; 2FDA Center for Drug Evaluation and Research, Sil Add to Reading List Source URL: www.leadscope.com Language: English* - Date: 2015-11-13 06:28:16 Medicinal chemistry Drug discovery Cheminformatics Computational chemistry Quantitative structureactivity relationship Machine learning Structureactivity relationship Test set Salmonella Applicability domain
137	PDF Document Add to Reading List Source URL: www.hieratic.eu Language: English Scientific modeling Computational chemistry Molecular dynamics Molecular modelling Computational physics Statistical mechanics Particle
138	Characterization and Application of an External Validation Set for Salmonella Mutagenicity (Q)SAR Models Using Structural Fingerprints of Known Toxicophores Abstract # 791 Naomi L. Kruhlak1, Kevin P. Cross2, Barbara L. Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2015-11-13 06:28:16 Machine learning Cheminformatics Computational chemistry Drug discovery Medicinal chemistry Quantitative structureactivity relationship Test set Autoregressive model Validation Economic model Prediction
139	J. Phys. Chem. A 2008, 112, 12510–12517 Microsolvation of Protonated Methane: Structures and Energetics of CH5+(H2)n Alexander Witt,* Sergei D. Ivanov, Harald Forbert, and Dominik Marx Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2008-11-27 03:22:39 Post-HartreeFock methods Theoretical chemistry Computational chemistry Density functional theory Coupled cluster CH5 MllerPlesset perturbation theory MPEG-1 Audio Layer II
140	PHYSICAL REVIEW B 92, Velocity autocorrelation in liquid parahydrogen by quantum simulations for direct parameter-free computations of neutron cross sections E. Guarini,1 M. Neumann,2 U. Bafile,3 M. Celli, Add to Reading List Source URL: comp-phys.univie.ac.at Language: English - Date: 2015-11-19 09:53:32 Computational chemistry Molecular modelling Nucleons Molecular dynamics Scientific modeling Neutron Quantum mechanics Properties of water Hydrogen

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