(Q44988818)

8 December 2017

title

Chaperoned alchemical free energy simulations: a general method for QM, MM, and QM/MM potentials (English)

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8 December 2017

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3

Martin Karplus

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8 December 2017

Wei Yang

1

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8 December 2017

Ryan Bitetti-Putzer

series ordinal

2

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8 December 2017

language of work or name

English

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publication date

1 May 2004

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Journal of Chemical Physics

8 December 2017

published in

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8 December 2017

volume

120

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8 December 2017

issue

20

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8 December 2017

page(s)

9450-9453

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Free energy simulations come of age: protein-ligand recognition

8 December 2017

cites work

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

21 January 2018

1 reference

Solvation effects on equilibria: Triazoles and N-methyl piperidinol

21 January 2018

1 reference

Hidden thermodynamics of mutant proteins: a molecular dynamics analysis

21 January 2018

1 reference

Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

21 January 2018

1 reference

Free energy simulations: use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence

21 January 2018

1 reference

The tautomerism of 1,2,3-triazole in aqueous solution

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.1738106

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8 December 2017

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