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Computational chemistry
Results: 1931

#	Item
141	Protein side chain rotational isomerization: A minimum perturbation mapping study Christopher Haydock Department of Biochemistry and Molecular Biology, Mayo Foundation, Rochester, MinnesotaA theory of the rotation Add to Reading List Source URL: www.christopherhaydock.com Language: English - Date: 2005-03-15 19:54:34 Computational chemistry Differential geometry Molecular modelling Connection Curvature Torsion tensor Analytic torsion Umbrella sampling Perturbation theory Torsion Dead-end elimination Energy
142	PHYSICAL REVIEW X 6, What is the Computational Value of Finite-Range Tunneling? Vasil S. Denchev,1,* Sergio Boixo,1,† Sergei V. Isakov,1 Nan Ding,1 Ryan Babbush,1 Vadim Smelyanskiy,1 John Martinis,2 and Add to Reading List Source URL: web.physics.ucsb.edu Language: English - Date: 2016-08-08 17:25:34 Quantum mechanics Quantum annealing Stochastic optimization Quantum chemistry Quantum information science Simulated annealing Instanton Quantum Monte Carlo Global optimization Ising model D-Wave Two Mathematical formulation of quantum mechanics
143	Microsoft Word - CXN 3rdP AZOI T&C FINAL Add to Reading List Source URL: openinnovation.astrazeneca.com Language: English - Date: 2016-06-16 09:53:03 Computational chemistry Drug discovery Cheminformatics ChemAxon Alternatives to animal testing Pharmaceutical industry Portable Document Format In silico AstraZeneca
144	新製品情報 Stewart Computational Chemistry Add to Reading List Source URL: www.rsi.co.jp Language: Japanese - Date: 2016-04-04 21:46:40
145	1 ****************************************************** * GAMESS VERSION = 6 MAY 1998 * Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:31:45 Chemistry Nature Quantum chemistry Chemical bonding Theoretical chemistry Computational chemistry Atomic physics Atomic orbital Basis set Integral Molecular orbital CPU time
146	Mechanism of selectivity in aquaporins and aquaglyceroporins Jochen S. Hub and Bert L. de Groot† Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Go¨ttin Add to Reading List Source URL: cmb.bio.uni-goettingen.de Language: English - Date: 2016-06-17 09:08:26
147	AN INTRODUCTION TO GAMESS See: www.msg.chem.iastate.edu GAMESS Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2015-03-03 15:53:44 Chemistry Computational chemistry GAMESS Post-HartreeFock methods Fragment molecular orbital Theoretical chemistry Quantum chemistry Ab initio quantum chemistry methods Coupled cluster PQS MOLCAS
148	高精度分子シミュレーション支援ソフトウェア D ire c t For c e F ie ld T M 7 . １ Empowering Computational Chemistry Direct Force Field TM とは？ Add to Reading List Source URL: www.rsi.co.jp Language: Japanese - Date: 2014-07-08 01:10:43
149	Collective Dynamics Underlying Allosteric Transitions in Hemoglobin Martin D. Vesper, Bert L. de Groot* Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry, Go¨ttingen, Add to Reading List Source URL: www3.mpibpc.mpg.de Language: English - Date: 2013-09-26 10:59:29
150	Conformational Transitions upon Ligand Binding: HoloStructure Prediction from Apo Conformations Daniel Seeliger, Bert L. de Groot* Computational Biomolecular Dynamics Group, Max-Planck-Institute for Biophysical Chemistry Add to Reading List Source URL: www3.mpibpc.mpg.de Language: English - Date: 2010-01-12 08:13:41