Alchemical free energy calculations and multiple conformational substates (Q46442067)

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scientific article published in February 2005

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English	Alchemical free energy calculations and multiple conformational substates	scientific article published in February 2005

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instance of

scholarly article

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

title

Alchemical free energy calculations and multiple conformational substates (English)

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

author

Christian Schröder

series ordinal

2

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

Stefan Boresch

object named as

Stefan Boresch

series ordinal

3

0 references

author name string

Martin Leitgeb

series ordinal

1

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

language of work or name

English

0 references

publication date

1 February 2005

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

published in

Journal of Chemical Physics

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

volume

122

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

issue

8

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

page(s)

84109

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

cites work

Free energy simulations come of age: protein-ligand recognition

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21 January 2018

Molecular recognition in proteins. Simulation analysis of substrate binding by a tyrosyl-tRNA synthetase mutant

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21 January 2018

Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase

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21 January 2018

The statistical-thermodynamic basis for computation of binding affinities: a critical review

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COMPUTING: Screen Savers of the World Unite!

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21 January 2018

Sampling and convergence in free energy calculations of protein-ligand interactions: the binding of triphenoxypyridine derivatives to factor Xa and trypsin

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21 January 2018

Effects of base substitutions in an RNA hairpin from molecular dynamics and free energy simulations

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21 January 2018

Proline cis-trans isomerization in staphylococcal nuclease: multi-substrate free energy perturbation calculations

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21 January 2018

Predicting slow structural transitions in macromolecular systems: Conformational flooding

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21 January 2018

Replica-exchange molecular dynamics method for protein folding

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Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules

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Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory

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

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21 January 2018

All-atom empirical potential for molecular modeling and dynamics studies of proteins

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21 January 2018

Comparison of simple potential functions for simulating liquid water

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21 January 2018

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

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21 January 2018

Canonical dynamics: Equilibrium phase-space distributions

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21 January 2018

Contribution of the hydrophobic effect to protein stability: analysis based on simulations of the Ile-96----Ala mutation in barnase

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21 January 2018

Diffuse Surface Optical Model for Nucleon-Nuclei Scattering

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21 January 2018

Free energy via molecular simulation: applications to chemical and biomolecular systems

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21 January 2018

Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

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The Role of Bonded Energy Terms in Free Energy Simulations - Insights from Analytical Results

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Multidimensional replica-exchange method for free-energy calculations

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

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Affinities of amino acid side chains for solvent water

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The Development of Replica-Exchange-Based Free-Energy Methods

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Enhanced Configurational Sampling in Binding Free-Energy Calculations

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21 January 2018

Identifiers

DOI

10.1063/1.1850900

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

PubMed publication ID

15836022

1 reference

stated in

Europe PubMed Central

PubMed publication ID

15836022

retrieved

22 December 2017

reference URL

http://europepmc.org/abstract/MED/15836022

 

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