(Q36614378)

15 August 2017

New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms (English)

1 reference

15 August 2017

Hwanho Choi

1

1 reference

15 August 2017

Hongsuk Kang

series ordinal

2

1 reference

15 August 2017

Hwangseo Park

series ordinal

3

1 reference

15 August 2017

language of work or name

1 reference

4 February 2013

1 reference

Journal of Cheminformatics

15 August 2017

1 reference

15 August 2017

5

1 reference

15 August 2017

1

1 reference

15 August 2017

8

1 reference

Creative Commons Attribution 2.0 Generic

15 August 2017

start time

4 February 2013

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-5-8

0 references

cites work

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

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3DRISM Multigrid Algorithm for Fast Solvation Free Energy Calculations

30 September 2017

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Fast estimation of solvation free energies for diverse chemical species

30 September 2017

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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations

30 September 2017

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Hydration free energies of amino acids: why side chain analog data are not enough

30 September 2017

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Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

30 September 2017

1 reference

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Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field

30 September 2017

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30 September 2017

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Prediction of drug solubility from structure

30 September 2017

1 reference

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

30 September 2017

1 reference

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Polar group burial contributes more to protein stability than nonpolar group burial

30 September 2017

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Effective energy function for proteins in solution

30 September 2017

1 reference

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Solvation energy in protein folding and binding

30 September 2017

1 reference

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Excluded volume approximation to protein-solvent interaction. The solvent contact model

30 September 2017

1 reference

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Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides.

30 September 2017

1 reference

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Electrostatic effects in proteins: comparison of dielectric and charge models

28 June 2018

1 reference

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Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

28 June 2018

1 reference

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Modeling temperature dependency of amine basicity using PCM and SM8T implicit solvation models.

21 January 2018

1 reference

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Prediction of the free energy of hydration of a challenging set of pesticide-like compounds

21 January 2018

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Hydration in discrete water. A mean field, cellular automata based approach to calculating hydration free energies.

21 January 2018

1 reference

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Prediction of molecular solvation free energy based on the optimization of atomic solvation parameters with genetic algorithm.

21 January 2018

1 reference

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Desolvation penalty for burying hydrogen-bonded peptide groups in protein folding

21 January 2018

1 reference

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Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-5-8

Solvation free energy of amino acids and side-chain analogues.

21 January 2018

1 reference

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Dynamic Combinatorial Chemistry

20 September 2018

1 reference

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Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

21 January 2018

1 reference

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Quantum Mechanical Continuum Solvation Models for Ionic Liquids

21 January 2018

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Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

21 January 2018

1 reference

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Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

4 December 2018

1 reference

12 December 2020

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration

1 reference

12 December 2020

Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups

1 reference

12 December 2020

Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies

1 reference

12 December 2020

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation

1 reference

12 December 2020

Comparison of simple potential functions for simulating liquid water

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-5-8

Solvation Model Based on Weighted Solvent Accessible Surface Area

25 March 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-5-8

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

25 March 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-5-8

Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

25 March 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-5-8

Automatic generation of 3D-atomic coordinates for organic molecules

25 March 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-5-8

25 March 2023

Identifiers

DOI

10.1186/1758-2946-5-8

1 reference

journals/jcheminf/ChoiKP13

15 August 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

15 August 2017

PubMed publication ID

23379425

1 reference