NDLI: Role of water molecules in the KcsA protein channel by molecular dynamics calculations

Please wait, while we are loading the content...

A highly sensitive method for time-resolved detection of O(¹D) applied to precise determination of absolute O(¹D) reaction rate constants and O(³P) yields

Electrochemical multi-tagging of cysteinyl peptides during microspray mass spectrometry: numerical simulation of consecutive reactions in a microchannel

Evaluation of the field-adapted ADMA approach: absolute and relative energies of crambin and derivatives

Photoinduced intramolecular charge transfer to meta position of benzene ring in 6-aminophthalides

Soft or hard ionization of molecules in helium nanodroplets? An electron impact investigation of alcohols and ethers

A matrix isolation study of the C_s symmetric OCNO(X ²A″) radical

Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H₂POSD

Kinetic studies of the ClO + ClO association reaction as a function of temperature and pressure

Conformational and photophysical studies on porphyrin-containing donor–bridge–acceptor compounds. Charge separation in micellar nanoreactors

Adsorption of DNA and electric fields decrease the rigidity of lipid vesicle membranes

Criticality of a liquid–vapor interface from an inhomogeneous integral equation theory

Role of water molecules in the KcsA protein channel by molecular dynamics calculations

Effect of vertical temperature variation on the oscillatory wetting instability in a fluid Ga–Pb alloy

The interaction of dolomite surfaces with metal impurities: a computer simulation study

Dye-sensitized TiO₂ nanotube solar cells: fabrication and electronic characterization

Back matter

Back cover

Physical Chemistry Chemical Physics Vol - 7 Issue - 19

Physical Chemistry Chemical Physics Vol - 7 Issue - 9

Physical Chemistry Chemical Physics Vol - 7 Issue - 8

Physical Chemistry Chemical Physics Vol - 7 Issue - 7

Physical Chemistry Chemical Physics Vol - 7 Issue - 6

Physical Chemistry Chemical Physics Vol - 7 Issue - 5

Physical Chemistry Chemical Physics Vol - 7 Issue - 4

Physical Chemistry Chemical Physics Vol - 7 Issue - 3

Physical Chemistry Chemical Physics Vol -6

Physical Chemistry Chemical Physics Vol -5

Physical Chemistry Chemical Physics Vol -4

Physical Chemistry Chemical Physics Vol -3

Physical Chemistry Chemical Physics Vol -2

Physical Chemistry Chemical Physics Vol -0

Role of water molecules in the KcsA protein channel by molecular dynamics calculations

Content Provider	Royal Society of Chemistry (RSC)
Author	Huetz, P. Ramseyer, C. Girardet, C. Boiteux, C. Compoint, M.
Copyright Year	2005
Abstract	Molecular dynamics simulations supported by electrostatic calculations have been conducted on the KcsA channel to determine the role of water molecules in the pore. Starting from the X-ray structure of the KcsA channel in its closed state at 2.0 Å resolution, the opening of the pore towards a conformation built on the basis of EPR results is studied. We show that water molecules act as a structural element for the K+ ions inside the filter and the hydrophobic cavity of the channel. In the filter, water tends to enhance the depth of the wells occupied by the K+ ions, while in the cavity there is a strong correlation between the water molecules and the cavity ion. As a consequence, the protein remains very stable in the presence of three K+ ions in the selectivity filter and one in the cavity. The analysis of the dynamics of water molecules in the cavity reveals preferred orientations of the dipoles along the pore axis, and a correlated behavior between this dipole orientation and the displacement of the K+ ion during the gating process.
Starting Page	4138
Ending Page	4145
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	7
Issue Number	24
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b508281a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	X-ray crystallography Molecular dynamics Dipole Ion Hydrophobe Conformational change Protein
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Role of water molecules in the KcsA protein channel by molecular dynamics calculations.

Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

Aromatic propellenes. Part 2. Study of conformational isomerism of hexa(pyrazol-1-yl)benzene: X-ray crystallography and semiempirical calculations

X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixtures

Single-molecule conformational dynamics of viroporin ion channels regulated by lipid-protein interactions

Regulation of Ion Permeation of the KcsA Channel by Applied Midinfrared Field.

Role of water molecules in the KcsA protein channel by molecular dynamics calculations

Similar Documents

Role of water molecules in the KcsA protein channel by molecular dynamics calculations.

Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations

Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

Aromatic propellenes. Part 2. Study of conformational isomerism of hexa(pyrazol-1-yl)benzene: X-ray crystallography and semiempirical calculations

X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixtures

Single-molecule conformational dynamics of viroporin ion channels regulated by lipid-protein interactions

Regulation of Ion Permeation of the KcsA Channel by Applied Midinfrared Field.

Role of water molecules in the KcsA protein channel by molecular dynamics calculations