scholarly article | Q13442814 |
P356 | DOI | 10.1063/1.1850900 |
P698 | PubMed publication ID | 15836022 |
P50 | author | Christian Schröder | Q42320710 |
Stefan Boresch | Q50104475 | ||
P2093 | author name string | Martin Leitgeb | |
P2860 | cites work | Predicting slow structural transitions in macromolecular systems: Conformational flooding | Q21686247 |
Canonical dynamics: Equilibrium phase-space distributions | Q21709091 | ||
Diffuse Surface Optical Model for Nucleon-Nuclei Scattering | Q21709145 | ||
Comparison of simple potential functions for simulating liquid water | Q26778447 | ||
All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 | ||
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes | Q29397708 | ||
Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory | Q30704562 | ||
Effects of base substitutions in an RNA hairpin from molecular dynamics and free energy simulations | Q30885021 | ||
Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase | Q32124412 | ||
The statistical-thermodynamic basis for computation of binding affinities: a critical review | Q33915676 | ||
COMPUTING: Screen Savers of the World Unite! | Q34670167 | ||
Free energy simulations come of age: protein-ligand recognition | Q34691182 | ||
Proline cis-trans isomerization in staphylococcal nuclease: multi-substrate free energy perturbation calculations | Q36279120 | ||
Contribution of the hydrophobic effect to protein stability: analysis based on simulations of the Ile-96----Ala mutation in barnase | Q37637250 | ||
Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
Sampling and convergence in free energy calculations of protein-ligand interactions: the binding of triphenoxypyridine derivatives to factor Xa and trypsin | Q44833188 | ||
Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules | Q46058456 | ||
Molecular recognition in proteins. Simulation analysis of substrate binding by a tyrosyl-tRNA synthetase mutant | Q50150501 | ||
Replica-exchange molecular dynamics method for protein folding | Q55879366 | ||
Probability Distributions for Complex Systems: Adaptive Umbrella Sampling of the Potential Energy | Q56093107 | ||
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins | Q56776034 | ||
The Role of Bonded Energy Terms in Free Energy Simulations - Insights from Analytical Results | Q57831761 | ||
Multidimensional replica-exchange method for free-energy calculations | Q57906232 | ||
Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble | Q57906319 | ||
Affinities of amino acid side chains for solvent water | Q57948314 | ||
Enhanced Configurational Sampling in Binding Free-Energy Calculations | Q58849213 | ||
The Development of Replica-Exchange-Based Free-Energy Methods | Q58849217 | ||
P433 | issue | 8 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 84109 | |
P577 | publication date | 2005-02-01 | |
P1433 | published in | Journal of Chemical Physics | Q900472 |
P1476 | title | Alchemical free energy calculations and multiple conformational substates | |
P478 | volume | 122 |
Q36802557 | Application of a polarizable force field to calculations of relative protein-ligand binding affinities |
Q44758321 | Bennett's acceptance ratio and histogram analysis methods enhanced by umbrella sampling along a reaction coordinate in configurational space |
Q24658108 | CHARMM: the biomolecular simulation program |
Q27334812 | Computational study of synthetic agonist ligands of ionotropic glutamate receptors |
Q51608662 | Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method. |
Q56989498 | Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods |
Q45179200 | Essential energy space random walks to accelerate molecular dynamics simulations: convergence improvements via an adaptive-length self-healing strategy |
Q51887454 | Exploring a free energy landscape by means of multidimensional infrared and terahertz spectroscopies. |
Q42161091 | Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach. |
Q44944853 | Free-energy differences between states with different conformational ensembles |
Q46644804 | Hamiltonian replica exchange molecular dynamics using soft-core interactions |
Q51604998 | Let's get honest about sampling. |
Q37701502 | Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes |
Q51608927 | Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules. |
Q42106721 | On the use of orientational restraints and symmetry corrections in alchemical free energy calculations |
Q53435617 | Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS. |
Q30422862 | Perspective: Alchemical free energy calculations for drug discovery |
Q51919213 | Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface. |
Q51925086 | Simulated scaling method for localized enhanced sampling and simultaneous "alchemical" free energy simulations: a general method for molecular mechanical, quantum mechanical, and quantum mechanical/molecular mechanical simulations. |
Q48404914 | Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface |
Q30372513 | The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change |
Search more.