Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins
Published 2011 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 1, Issue 2, Pages 315-322
Publisher
Wiley
Online
2011-06-28
DOI
10.1002/wcms.27
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Divide and Conquer Hartree−Fock Calculations on Proteins
- (2010) Xiao He et al. Journal of Chemical Theory and Computation
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Microscopic pKaAnalysis of Glu286 in CytochromecOxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model†
- (2009) Nilanjan Ghosh et al. BIOCHEMISTRY
- Long-timescale molecular dynamics simulations of protein structure and function
- (2009) John L Klepeis et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Common Mechanistic Features among Metallo-β-lactamases
- (2009) Fabio Simona et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes
- (2009) Manuel Rueda et al. Journal of Chemical Information and Modeling
- X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
- (2009) Wangshen Xie et al. Journal of Chemical Theory and Computation
- Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations
- (2009) Jacopo Sgrignani et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†
- (2009) Chris Vanessa Sumowski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Born−Oppenheimer ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4
- (2009) Zhihong Ke et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Reaction Pathway and Free-Energy Barrier for Reactivation of Dimethylphosphoryl-Inhibited Human Acetylcholinesterase
- (2009) Junjun Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases
- (2009) K. R. Geethalakshmi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Evaluating Boundary Dependent Errors in QM/MM Simulations
- (2009) Iván Solt et al. JOURNAL OF PHYSICAL CHEMISTRY B
- How the Substrated-Glutamate Drives the Catalytic Action ofBacillus subtilisGlutamate Racemase
- (2009) Eduard Puig et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Photoconversion of the Fluorescent Protein EosFP: A Hybrid Potential Simulation Study Reveals Intersystem Crossings
- (2009) Mickaël Lelimousin et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Molecular Mechanism of the Catalase Reaction
- (2009) Mercedes Alfonso-Prieto et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Enzymatic transition states and dynamic motion in barrier crossing
- (2009) Steven D Schwartz et al. Nature Chemical Biology
- The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules
- (2009) Eduardo M. Sproviero et al. PHOTOSYNTHESIS RESEARCH
- Discovery Through the Computational Microscope
- (2009) Eric H. Lee et al. STRUCTURE
- Proton Transfer in Carbonic Anhydrase Is Controlled by Electrostatics Rather than the Orientation of the Acceptor†
- (2008) Demian Riccardi et al. BIOCHEMISTRY
- A Molecular Basis for Agonist and Antagonist Actions at GABACReceptors
- (2008) Heba Abdel-Halim et al. Chemical Biology & Drug Design
- A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase
- (2008) Fanny Masson et al. CHEMPHYSCHEM
- Ligand Migration in the Truncated Hemoglobin-II fromMycobacterium tuberculosis
- (2008) Victor Guallar et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Probing the Structures of Leishmanial Farnesyl Pyrophosphate Synthases: Homology Modeling and Docking Studies
- (2008) Prasenjit Mukherjee et al. Journal of Chemical Information and Modeling
- Anthrax Lethal Factor Investigated by Molecular Simulations
- (2008) Rolando Hong et al. Journal of Chemical Theory and Computation
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein
- (2008) Yasuomi Kiyota et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multi-scale modeling of HIV-1 proteins
- (2008) Vincenzo Carnevale et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway†
- (2008) Frank Wallrapp et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Comparison Studies of the Human Heart andBacillus stearothermophilusLactate Dehydrogreanse by Transition Path Sampling†
- (2008) Sara L. Quaytman et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Microsecond Molecular Dynamics Simulation Shows Effect of Slow Loop Dynamics on Backbone Amide Order Parameters of Proteins†
- (2008) Paul Maragakis et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Highly Dissociative and Concerted Mechanism for the Nicotinamide Cleavage Reaction in Sir2Tm Enzyme Suggested by Ab Initio QM/MM Molecular Dynamics Simulations
- (2008) Po Hu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
- (2008) Anastassia N. Alexandrova et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mapping protein electron transfer pathways with QM/MM methods
- (2008) V. Guallar et al. Journal of the Royal Society Interface
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now