| scholarly article | Q13442814 |
| P356 | DOI | 10.1039/C2CP40918F |
| P698 | PubMed publication ID | 22576234 |
| P50 | author | Alexey Aleksandrov | Q43216251 |
| P2093 | author name string | Martin Field | |
| P2860 | cites work | The Ras-RasGAP Complex: Structural Basis for GTPase Activation and Its Loss in Oncogenic Ras Mutants | Q24317051 |
| CHARMM: the biomolecular simulation program | Q24658108 | ||
| Comparison of simple potential functions for simulating liquid water | Q26778447 | ||
| Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model | Q26778456 | ||
| Activity, stability and structural studies of lactate dehydrogenases adapted to extreme thermal environments | Q27648776 | ||
| 1.9-A structures of ternary complexes of citrate synthase with D- and L-malate: mechanistic implications | Q27661179 | ||
| A very short hydrogen bond provides only moderate stabilization of an enzyme-inhibitor complex of citrate synthase | Q27730810 | ||
| All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 | ||
| Citrate synthase: structure, control, and mechanism | Q28287397 | ||
| Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements | Q29542571 | ||
| Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations | Q29547631 | ||
| Very fast empirical prediction and rationalization of protein pKa values | Q29619767 | ||
| Why does the Ras switch "break" by oncogenic mutations? | Q30339075 | ||
| On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions | Q30355668 | ||
| A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated Systems | Q33635967 | ||
| The use of genetically engineered tryptophan to identify the movement of a domain of B. stearothermophilus lactate dehydrogenase with the process which limits the steady-state turnover of the enzyme | Q34178663 | ||
| Comparison studies of the human heart and Bacillus stearothermophilus lactate dehydrogreanse by transition path sampling | Q35219418 | ||
| Reaction coordinates of biomolecular isomerization | Q35752466 | ||
| The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials | Q35860866 | ||
| Reaction coordinate of an enzymatic reaction revealed by transition path sampling | Q35927883 | ||
| Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies | Q37185158 | ||
| Transition-path theory and path-finding algorithms for the study of rare events | Q37322496 | ||
| Ab initio study of the role of lysine 16 for the molecular switching mechanism of Ras protein p21. | Q40155159 | ||
| Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks | Q42776053 | ||
| Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase | Q42944399 | ||
| On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins | Q44955947 | ||
| Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions | Q46358954 | ||
| High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase | Q46653476 | ||
| Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase | Q46827471 | ||
| Efficient solvent boundary potential for hybrid potential simulations. | Q51594566 | ||
| Improving the efficiency of the NEB reaction path finding algorithm. | Q51626454 | ||
| Simplified and improved string method for computing the minimum energy paths in barrier-crossing events. | Q51915792 | ||
| Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate tol-Lactate Interconversion inl-Lactate Dehydrogenase | Q57441227 | ||
| P433 | issue | 36 | |
| P407 | language of work or name | English | Q1860 |
| P1104 | number of pages | 10 | |
| P304 | page(s) | 12544-12553 | |
| P577 | publication date | 2012-05-10 | |
| P1433 | published in | Physical Chemistry Chemical Physics | Q3018671 |
| P1476 | title | A hybrid elastic band string algorithm for studies of enzymatic reactions. | |
| P478 | volume | 14 |
| Q55021488 | Cyclization Reaction Catalyzed by Cyclodipeptide Synthases Relies on a Conserved Tyrosine Residue. |
| Q89500394 | Hierarchical Markov State Model Building to Describe Molecular Processes |
| Q35171556 | Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2. |
| Q37122964 | Mechanism of activation of elongation factor Tu by ribosome: catalytic histidine activates GTP by protonation. |
| Q38663507 | Mechanisms and Specificity of Phenazine Biosynthesis Protein PhzF. |
| Q36139066 | PyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures. |
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