THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method
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- Type
- article
- Published
- 1992-10-01
- Cited by
- 6,187
- References
- 28
- OpenAlex
- https://openalex.org/W2112154906
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:8571486
Keywords
Histogram, Pseudorotation, Umbrella sampling, Algorithm, Computer science
References
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- Principles of Nucleic Acid Structure
- Computer Simulation Using Particles
- Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics
- Calculation of free energy surfaces using the methods of thermodynamic perturbation theory
- General definition of ring puckering coordinates
- Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
- A Monte Carlo simulation of the hydrophobic interaction
- Optimized Monte Carlo data analysis.
- A Monte Carlo method for obtaining the interionic potential of mean force in ionic solution
- New Monte Carlo technique for studying phase transitions.
- Molecular dynamics with coupling to an external bath
- Application of the Monte Carlo Method to the Lattice‐Gas Model. I. Two‐Dimensional Triangular Lattice
- Monte Carlo Estimation of the Free Energy by Multistage Sampling
- C. L. Brooks III, M. Karplus, B. M. Pettitt. Proteins: A Theoretical Perspective of Dynamics, Structure and Thermodynamics, Volume LXXI, in: Advances in Chemical Physics, John Wiley & Sons, New York 1988. 259 Seiten, Preis: US $ 65.25
- Monte Carlo determination of the free energy and internal energy of hydration for the Ala dipeptide at 25.degree.C
- Molecular dynamics with internal coordinate constraints
- Free energy calculations by computer simulation.
- Dynamic properties of the Monte Carlo method in statistical mechanics
- Transition from B to Z DNA: contribution of internal fluctuations to the configurational entropy difference.
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- Solvent influence on base stacking.
- Atomic Simulations of Protein Folding, Using the Replica Exchange Algorithm
- CH/π interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field
- Peptide and protein folding and conformational equilibria: theoretical treatment of electrostatics and hydrogen bonding with implicit solvent models.
- Diffusion constant of K+ inside Gramicidin A: a comparative study of four computational methods.
- Computer Simulations of Alzheimers Amyloid β-Protein Folding and Assembly
- Synergistic approach to improve "alchemical" free energy calculation in rugged energy surface.
- Dynamical roles of metal ions and the disulfide bond in Cu, Zn superoxide dismutase folding and aggregation
- The role of the Val57 amino‐acid residue in the hinge loop of the human cystatin C. Conformational studies of the beta2‐L1‐beta3 segments of wild‐type human cystatin C and its mutants
- Hydrophobically stabilized open state for the lateral gate of the Sec translocon
- Self-assembly of TMAO at hydrophobic interfaces and its effect on protein adsorption: insights from experiments and simulations.
- Understanding catalytic specificity in alanine racemase from quantum mechanical and molecular mechanical simulations of the arginine 219 mutant.
- A Bayesian method for construction of Markov models to describe dynamics on various time-scales.
- Elucidation of the Glucose Transport Pathway in Glucose Transporter 4 via Steered Molecular Dynamics Simulations
- Biomimetic design of a brush-like nanopore: simulation studies.
- Structural, dynamic, and functional aspects of helix association in membranes: a computational view.
- Beyond Standard Molecular Dynamics: Investigating the Molecular Mechanisms of G Protein-Coupled Receptors with Enhanced Molecular Dynamics Methods
- Amino acid capture by aqueous interfaces. Implications for biological uptake.
- Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
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