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QM MM
Results: 27

#	Item
21	ohio2/yjp-yjp/yjp-yjp/yjp99907/yjp5958d07z xppws 23:ver[removed]:10 Msc: jp-2008-04512f TEID: kbg00 BATID: jp10c111 J. Phys. Chem. B XXXX, xxx, [removed] Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Molecular modelling Austin Model 1 Molecular dynamics Force field Fragment molecular orbital QM/MM Hartree–Fock method Mulliken population analysis NDDO Chemistry Computational chemistry Quantum chemistry
22	More quantum chemistry with BOINC Martin Korth Theory of Condensed Matter group, Cavendish Laboratory University of Cambridge The 6th BOINC Workshop — [removed] Add to Reading List Source URL: boinc.berkeley.edu Language: English - Date: 2010-09-02 04:26:29 Theoretical chemistry QM/MM Hartree–Fock method Ab initio quantum chemistry methods Density functional theory Quantum chemistry ONIOM Chemistry Computational chemistry Science
23	J. Phys. Chem. B 2011, 115, 389–[removed]QM/MM Free Energy Simulations of Salicylic Acid Methyltransferase: Effects of Stabilization of TS-like Structures on Substrate Speciﬁcity Add to Reading List Source URL: bioenergycenter.org Language: English - Date: 2011-06-08 15:59:44 Flavors Methyl salicylate Salicylates Protein-glutamate O-methyltransferase Salicylic acid Molecular dynamics Ester Methyl group Chemistry Organic chemistry Functional groups
24	Predicting hydration free energies with a hybrid QM/MM approach 5 Supplemental material Table 5 Trivial or chemical names for each molecule Molecule Add to Reading List Source URL: link.springer.com Language: English Theoretical chemistry Solutions Basis set Quantum chemistry Polarizable continuum model Implicit solvation Solvation Kilocalorie per mole Molecular dynamics Chemistry Computational chemistry Molecular modelling
25	research highlights SPIN-CROSSOVER TRANSITION Disruption on adsorption © 2013 ACS Add to Reading List Source URL: www.icmol.es Language: English - Date: 2013-11-22 03:32:15 Materials science Spintronics Arieh Warshel Quantum mechanics Adsorption QM/MM Spin Coordination complex Molecule Chemistry Theoretical chemistry Computational chemistry
26	Wang and Truhlar – NSF research, Feb. 2011 Computations on complex systems are a current frontier of theoretical chemistry, and much work is accomplished using Add to Reading List Source URL: t1.chem.umn.edu Language: English - Date: 2011-07-05 23:21:38 QM/MM Chemical bond Chemistry Computational chemistry Quantum chemistry
27	CURRICULUM VITAE ARIEH WARSHEL PERSONAL Add to Reading List Source URL: dornsife.usc.edu Language: English - Date: 2013-07-20 10:35:15 Arieh Warshel Year of birth missing Molecular dynamics Protein structure Force field Enzyme QM/MM Metabolism Catalysis Chemistry Computational chemistry Molecular modelling

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