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QM MM
Results: 27

#	Item
11	Studiengangbezeichnung: XXXX (Bachelor of Arts / Science) Stand: TT.MM.JJJJ Hauptfach mit 120 ECTS-Punkten FS Module Add to Reading List Source URL: www.qm.uni-wuerzburg.de Language: German - Date: 2014-10-24 07:19:20
12	Chapter 3 Introduction to QM/MM Simulations Gerrit Groenhof Abstract Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. I Add to Reading List Source URL: www.mpibpc.mpg.de Language: English - Date: 2013-02-27 04:04:07
13	Unterrichtsfach: XXXX Stand: TT.MM.JJJJ Lehramt an Gymnasien FS Module Add to Reading List Source URL: www.qm.uni-wuerzburg.de Language: German - Date: 2014-10-27 08:50:46
14	Teilstudiengangbezeichnung: XXXX (Bachelor) Stand: TT.MM.JJJJ Hauptfach mit 75 ECTS-Punkten FS Module Add to Reading List Source URL: www.qm.uni-wuerzburg.de Language: German - Date: 2014-10-24 07:19:20
15	Marcus Elstner Full Professor. Theoretical Chemistry. Born 1966; Diploma in Physics 1993 TU Berlin; Doctoral Degree 1998; Postdoc 1999 Harvard University; Habilitation in Theoretical Physics 2003 University Add to Reading List Source URL: www.chem-bio.kit.edu Language: English - Date: 2014-06-26 09:27:33 Computational chemistry Force field Density functional theory QM/MM Chemistry Physics Molecular modelling
16	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:34:56 Science Theoretical chemistry Nanowire Introduction to quantum mechanics Quantum mechanics QM/MM CP2K Chemistry Physics Computational chemistry
17	Published on Web[removed]Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease: A Combined QM/MM Study of Human Cathepsin K Shuhua Ma, Lakshmi S. Devi-Kesavan, and Jiali Gao* Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Enzymes Proteins Protein families Cathepsin Papain Osteoclast Enzyme kinetics Peptide bond Protease Biology Chemistry Peptidase
18	Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water JIALI GAO,1,2 KIN-YIU WONG,1 DAN T. MAJOR1,3 1 Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Computational chemistry Statistical mechanics Chemical kinetics Kinetic isotope effect Physical organic chemistry Free energy perturbation Molecular dynamics Quantum mechanics Path integral formulation Physics Chemistry Science
19	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:34:56 Science Theoretical chemistry Nanowire Introduction to quantum mechanics Quantum mechanics QM/MM CP2K Chemistry Physics Computational chemistry
20	Submitted to The Journal of Physical Chemistry Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A using Combined Quantum Mechanical and Molecular Mechanical Simulation Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:07 Intermolecular forces Metalloproteins Chemical bonding Molecular dynamics Force field QM/MM Hydrogen bond Root-mean-square deviation Zinc Chemistry Computational chemistry Molecular modelling

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