Evidence map›Paper›PMID 34296608›Full record

ArticleJournal of chemical information and modeling2021

CHARMM-GUI

Hugo Guterres, Sang-Jun Park, Han Zhang, Wonpil Im

Abstract read
In one paragraph

Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing 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

5 citing papers in PubMed.

  1. Review
  2. Article
  3. pyCHARMM: Embedding CHARMM Functionality in a Python Framework.Journal of chemical theory and computation · 2023
    Article
  4. Article
  5. CHARMM-GUIJournal of chemical information and modeling · 2021
    Article
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

4 authors.

Hugo GuterresDepartments of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States.ORCID 0000-0001-7683-8385
Sang-Jun ParkDepartments of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States.ORCID 0000-0002-7307-3724
Han ZhangDepartments of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States.ORCID 0000-0002-5608-9185
Wonpil ImDepartments of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States.ORCID 0000-0001-5642-6041

Funding

CHARMM-GUI Development for Biomolecular Modeling and Simulation CommunityR01GM138472 · NIGMS · LEHIGH UNIVERSITY · PI IM, WONPIL · 2020 to 2023
$1.5M
Development of Computational Toolset for Structural Systems PharmacologyR01GM126140 · NIGMS · LEHIGH UNIVERSITY · PI IM, WONPIL · 2018 to 2020
$1.1M
NIGMS NIH HHS R01 GM126140NIGMS NIH HHS R01 GM138472
6 · The paper itself

Abstract

A protein performs its task by binding a variety of ligands in its local region that is also known as the ligand-binding-site (LBS). Therefore, accurate prediction, characterization, and refinement of LBS can facilitate protein functional annotations and structure-based drug design. In this work, we present CHARMM-GUI

Indexed as

Molecular Dynamics SimulationProteinsBinding SitesLigandsProtein DomainsLigandsProteins

Identifiers

PMID34296608
PMCPMC8384712

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.