Evidence map›Paper›PMID 34592698›Full record

ReviewCurrent opinion in structural biology2022

Modeling biomolecular kinetics with large-scale simulation.

Peter M Kasson

Abstract readReview
In one paragraph

Review in Current opinion in structural biology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

1 author.

Peter M KassonDepartments of Molecular Physiology and Biomedical Engineering, University of Virginia, Box 800886, Charlottesville, VA, 22908, USA; Department of Cell and Molecular Biology, Uppsala University, Box 256, Uppsala 75105, Sweden. Electronic address: kassonlab@gmail.com.

Funding

Hardening and Development of the GROMACS Molecular Simulation EngineR01GM115790 · NIGMS · UNIVERSITY OF VIRGINIA · PI KASSON, PETER M, SHIRTS, MICHAEL R · 2016 to 2020
$1.1M
NIGMS NIH HHS R01 GM115790
6 · The paper itself

Abstract

The molecular details of biomolecular kinetics present a challenging estimation problem because the identities of relevant intermediates and the rates of exchange between them must be determined. These can be derived from prior knowledge, but in recent years, great advances have been made in the development and application of methods to systematically determine states and rates using biomolecular simulation. Doing this for biological systems of reasonable complexity requires substantial computational power, and contemporary methods leverage distributed computing or leadership-class computing resources to accomplish this. The result has been substantial insight into pressing contemporary problems, including structural activation of pandemic viruses. Here, we highlight recent developments in both methodology and exciting applications.

Indexed as

KineticsComputer Simulation

Identifiers

PMID34592698
PMCPMC9476681

What OpenQuestion holds

Textmetadata
LicenceTDM
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.