(Q41258704)

28 September 2017

Entropy from state probabilities: hydration entropy of cations (English)

1 reference

28 September 2017

8

1 reference

28 September 2017

Susanne von Grafenstein

3

object named as

Susanne von Grafenstein

1 reference

28 September 2017

5

Hannes G Wallnoefer

1 reference

28 September 2017

Roland G Huber

1

1 reference

28 September 2017

Julian E Fuchs

2

1 reference

28 September 2017

Monika Laner

4

1 reference

28 September 2017

Nejma Abdelkader

6

1 reference

28 September 2017

Romano T Kroemer

7

1 reference

28 September 2017

language of work or name

English

0 references

publication date

20 May 2013

1 reference

Journal of Physical Chemistry B

28 September 2017

1 reference

28 September 2017

117

1 reference

28 September 2017

21

1 reference

28 September 2017

6466-6472

1 reference

Thermodynamics-based drug design: strategies for inhibiting protein-protein interactions

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Ligand binding to protein-binding pockets with wet and dry regions

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

A thermodynamic approach to the affinity optimization of drug candidates

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Water at biomolecular binding interfaces

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Calculation of protein-ligand binding affinities.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

The Amber biomolecular simulation programs

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

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

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.

14 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Entropic cost of protein-ligand binding and its dependence on the entropy in solution

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

Estimation of absolute solvent and solvation shell entropies via permutation reduction.

19 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3668459

The spatial structure in liquid water

19 August 2018

1 reference

12 December 2020

Free energy of liquid water from a computer simulation via cell theory

1 reference

12 December 2020

Classical and quantum gibbs free energies and phase behavior of water using simulation and cell theory

1 reference

12 December 2020

Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approach

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP311418Q

1 reference

28 September 2017

1 reference

28 September 2017

1 reference