Small molecule hydration energy and entropy from 3D-RISM.

about

How Water's Properties Are Encoded in Its Molecular Structure and Energies.SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.Efficient molecular density functional theory using generalized spherical harmonics expansions.

P2860

Q42376486-22049575-865B-4AF8-9A77-2CE39394F8B4 Q45975662-49F3154C-9464-46E3-83BF-8CF123EA1949 Q47894442-315C9C0A-8426-4424-8318-1DF701F29D8B

P2860

Small molecule hydration energy and entropy from 3D-RISM.

Item

http://www.wikidata.org/entity/Q39638964

description

2016 nî lūn-bûn

@nan

2016年の論文

@ja

2016年論文

@yue

2016年論文

@zh-hant

2016年論文

@zh-hk

2016年論文

@zh-mo

2016年論文

@zh-tw

2016年论文

@wuu

2016年论文

@zh

2016年论文

@zh-cn

name

Small molecule hydration energy and entropy from 3D-RISM.

@en

Small molecule hydration energy and entropy from 3D-RISM.

@nl

type

Item

label

Small molecule hydration energy and entropy from 3D-RISM.

@en

Small molecule hydration energy and entropy from 3D-RISM.

@nl

prefLabel

Small molecule hydration energy and entropy from 3D-RISM.

@en

Small molecule hydration energy and entropy from 3D-RISM.

@nl

P1476

Small molecule hydration energy and entropy from 3D-RISM

@en

P2093

A Kovalenko

http://www.w3.org/2001/XMLSchema#string

D A Case

http://www.w3.org/2001/XMLSchema#string

J Johnson

http://www.w3.org/2001/XMLSchema#string

S Gusarov

http://www.w3.org/2001/XMLSchema#string

T Luchko

http://www.w3.org/2001/XMLSchema#string

P2860

Development and testing of a general amber force field

Classical electrostatics in biology and chemistry

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber.

Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.

A large-scale test of free-energy simulation estimates of protein-ligand binding affinities.

Hydration effects on the HET-s prion and amyloid-beta fibrillous aggregates, studied with three-dimensional molecular theory of solvation

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects

A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.

P304

344002

http://www.w3.org/2001/XMLSchema#string

P31

scholarly article

P356

10.1088/0953-8984/28/34/344002

http://www.w3.org/2001/XMLSchema#string

P433

http://www.w3.org/2001/XMLSchema#string

P478

http://www.w3.org/2001/XMLSchema#string

P50

Takeshi Yamazaki

P577

2016-07-01T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

P698

27367817

http://www.w3.org/2001/XMLSchema#string

P932

5118872

http://www.w3.org/2001/XMLSchema#string

Small molecule hydration energy and entropy from 3D-RISM.

about

P2860

P2860

Small molecule hydration energy and entropy from 3D-RISM.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932