Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture) (Q29306388)

9 April 2017

0 references

1

Arieh Warshel

1 reference

9 April 2017

language of work or name

English

0 references

publication date

24 July 2014

1 reference

9 April 2017

number of pages

12

1 reference

Angewandte Chemie International Edition

inferred from page(s)

published in

0 references

volume

53

1 reference

9 April 2017

issue

38

1 reference

9 April 2017

page(s)

10020-10031

1 reference

Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39)

9 April 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Electrostatic basis for enzyme catalysis

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Catalytic and mechanical cycles in F-ATP synthases. Fourth in the Cycles Review Series

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Molecular dynamics simulations of biological reactions

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

The birth of computational structural biology

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Energy transduction in the F1 motor of ATP synthase

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Bicycle-pedal model for the first step in the vision process

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Direct observation of the rotation of F1-ATPase

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Quantitative exploration of the molecular origin of the activation of GTPase

9 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Simulating the pulling of stalled elongated peptide from the ribosome by the translocon

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Why nature really chose phosphate

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Exploring the nature of the translocon-assisted protein insertion

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Realistic simulations of the coupling between the protomotive force and the mechanical rotation of the F0-ATPase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Exploring, refining, and validating the paradynamics QM/MM sampling

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Realistic simulation of the activation of voltage-gated ion channels

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Validating the vitality strategy for fighting drug resistance

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

On the energetics of translocon-assisted insertion of charged transmembrane helices into membranes

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Renormalizing SMD: The Renormalization Approach and Its Use in Long Time Simulations and Accelerated PMF Calculations of Macromolecules

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Effective approach for calculations of absolute stability of proteins using focused dielectric constants

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Torque generation and elastic power transmission in the rotary F(O)F(1)-ATPase.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

How subunit coupling produces the gamma-subunit rotary motion in F1-ATPase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Modeling electrostatic effects in proteins

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Computer simulations of enzyme catalysis: methods, progress, and insights

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Calculations of electrostatic interactions in biological systems and in solutions

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Implications of Torsional Potential of Retinal Isomers for Visual Excitation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Energy refinement of hen egg-white lysozyme

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Control of the redox potential of cytochrome c and microscopic dielectric effects in proteins.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Energetics of ion permeation through membrane channels. Solvation of Na by gramicidin A.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Computer simulation of protein folding

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Electrostatic effects in proteins

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Energetics of enzyme catalysis

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4948593

Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n‐Alkane Molecules

3 June 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

THE HEN EGG-WHITE LYSOZYME MOLECULE.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Nonequilibrium Equality for Free Energy Differences

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

A biphasic pulling force acts on transmembrane helices during translocon-mediated membrane integration

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Predicting drug-resistant mutations of HIV protease

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Electrostatic contributions to protein–protein binding affinities: Application to Rap/Raf interaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/ANIE.201403689

Energetics and kinetics of radical pairs in reaction centers from Rhodobacter sphaeroides. A femtosecond transient absorption study

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25060243

12 December 2020

inferred from PubMed ID database lookup

Direct observation of the femtosecond excited-state cis-trans isomerization in bacteriorhodopsin

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25060243

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1002/ANIE.201403689

2 references

9 April 2017

release_3guyuy23fzcqjmzowa2h632oom

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/3guyuy23fzcqjmzowa2h632oom

24 November 2022

mapped directly with Wikidata item

1 reference

1 reference

PubMed publication ID

25060243

1 reference