Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling (Q57828897)

Probability Distributions for Complex Systems: Adaptive Umbrella Sampling of the Potential Energy

21 January 2018

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Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble

21 January 2018

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Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding

21 January 2018

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Characterization of flexible molecules in solution: the RGDW peptide.

21 January 2018

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Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model.

21 January 2018

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Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions

21 January 2018

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An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol

21 January 2018

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THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

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Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias

21 January 2018

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New Monte Carlo algorithm: Entropic sampling.

21 January 2018

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Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide

21 January 2018

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Multicanonical ensemble: A new approach to simulate first-order phase transitions

21 January 2018

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Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple-minima problem

21 January 2018

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Generalized-ensemble Monte Carlo method for systems with rough energy landscape

21 January 2018

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Prediction of the native conformation of a polypeptide by a statistical-mechanical procedure. I. Backbone structure of enkephalin.

21 January 2018

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Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features

21 January 2018

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Estimating the relative populations of 3(10)-helix and alpha-helix in Ala-rich peptides: a hydrogen exchange and high field NMR study

21 January 2018

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Contribution of hydration to protein folding thermodynamics. II. The entropy and Gibbs energy of hydration

21 January 2018

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1H NMR studies of the solution conformations of an analogue of the C-peptide of ribonuclease A.

21 January 2018

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Laser temperature jump study of the helix<==>coil kinetics of an alanine peptide interpreted with a 'kinetic zipper' model

21 January 2018

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MOLMOL: a program for display and analysis of macromolecular structures

21 January 2018

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Packing structures and transitions in liquids and solids

21 January 2018

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New Monte Carlo technique for studying phase transitions

21 January 2018

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Optimized Monte Carlo data analysis

21 January 2018

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Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations

21 January 2018

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Simulation of activation free energies in molecular systems

21 January 2018

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A unified formulation of the constant temperature molecular dynamics methods

21 January 2018

1 reference