| scholarly article | Q13442814 |
| P2093 | author name string | Nikolay V Plotnikov | |
| P2860 | cites work | Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme | Q28291671 |
| Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements | Q29542571 | ||
| Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates | Q30432217 | ||
| Statistically optimal analysis of samples from multiple equilibrium states | Q30438437 | ||
| Escaping free-energy minima | Q34151010 | ||
| Accurate and efficient corrections for missing dispersion interactions in molecular simulations | Q36975952 | ||
| Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods | Q37055269 | ||
| Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily | Q37137337 | ||
| 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 | ||
| Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria | Q37426275 | ||
| Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems | Q37804856 | ||
| Exploring, refining, and validating the paradynamics QM/MM sampling | Q38031292 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| Determinants of reactivity and selectivity in soluble epoxide hydrolase from quantum mechanics/molecular mechanics modeling. | Q42285131 | ||
| Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels | Q42430181 | ||
| Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks | Q42776053 | ||
| On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution | Q43537248 | ||
| On relation between the free-energy perturbation and Bennett's acceptance ratio methods: Tracing the influence of the energy gap. | Q44661507 | ||
| Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-. | Q46357939 | ||
| Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions | Q46358954 | ||
| Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603 | Q46450392 | ||
| Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations | Q46914217 | ||
| High-accuracy computation of reaction barriers in enzymes. | Q51629143 | ||
| A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. | Q51629784 | ||
| PDDG/PM3 and PDDG/MNDO: improved semiempirical methods. | Q51640473 | ||
| Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation | Q57397747 | ||
| Optimized Monte Carlo data analysis | Q59732808 | ||
| A multiscale coarse-graining method for biomolecular systems | Q79935025 | ||
| Quantum mechanical free energy barrier for an enzymatic reaction | Q81763979 | ||
| Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations | Q84574653 | ||
| P433 | issue | 8 | |
| P304 | page(s) | 2987-3001 | |
| P577 | publication date | 2014-05-19 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model | |
| P478 | volume | 10 |
| Q37004094 | Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation |
| Q38982236 | Biopharmaceutical Informatics: supporting biologic drug development via molecular modelling and informatics |
| Q42174243 | Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions |
| Q38263462 | How valence bond theory can help you understand your (bio)chemical reaction |
| Q37194421 | QM/MM free energy simulations: recent progress and challenges |
| Q27010324 | Recent advances in QM/MM free energy calculations using reference potentials |
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