Evidence map›Paper›PMID 40133778›Full record

ArticleJournal of molecular biology2025

GRAMMCell: Docking-based Cell Modeling Resource.

Amar Singh, Andrii M Tytarenko, Vineeth Kumar Ambati, Matthew M Copeland, Petras J Kundrotas, Pavlo O Kasyanov, Eugene A Feinberg, Ilya A Vakser

Abstract read
In one paragraph

Article in Journal of molecular biology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing 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

3 citing papers in PubMed.

  1. Article
  2. Article
  3. 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

8 authors.

Amar SinghComputational Biology Program, The University of Kansas, Lawrence, KS 66045, USA.
Andrii M TytarenkoInstitute for Applied System Analysis at the Igor Sikorsky Kyiv Polytechnic Institute, Kyiv 03056, Ukraine.
Vineeth Kumar AmbatiComputational Biology Program, The University of Kansas, Lawrence, KS 66045, USA.
Matthew M CopelandComputational Biology Program, The University of Kansas, Lawrence, KS 66045, USA.
Petras J KundrotasComputational Biology Program, The University of Kansas, Lawrence, KS 66045, USA.
Pavlo O KasyanovInstitute for Applied System Analysis at the Igor Sikorsky Kyiv Polytechnic Institute, Kyiv 03056, Ukraine.
Eugene A FeinbergDepartment of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794, USA.
Ilya A VakserComputational Biology Program, The University of Kansas, Lawrence, KS 66045, USA; Department of Molecular Biosciences, The University of Kansas, Lawrence, KS 66045, USA. Electronic address: vakser@ku.edu.

Funding

Integrated Resource for Protein Recognition StudiesR01GM074255 · NIGMS · UNIVERSITY OF KANSAS LAWRENCE · PI VAKSER, ILYA · 2005 to 2024
$6.2M
NIGMS NIH HHS R01 GM074255
6 · The paper itself

Abstract

The environment inside biological cells is densely populated by macromolecules and other cellular components. The crowding has a significant impact on folding and stability of macromolecules, and on kinetics of molecular interactions. Computational approaches to cell modeling, such as molecular dynamics, provide details of macromolecular behavior in concentrated solutions. However, such simulations are either slow, when carried out at atomic resolution, or significantly coarse-grained. Protein docking has been widely used for predicting structures of protein complexes. Systematic docking approaches, such as those based on Fast Fourier Transform (FFT), map the entire intermolecular energy landscape by determining the position and depth of the energy minima. The GRAMMCell web server implements docking-based approach for simulating cell crowded environment by sampling the intermolecular energy landscape generated by GRAMM (Global RAnge Molecular Matching). GRAMM systematically maps the landscape by a spectrum of docking poses corresponding to stable (deep energy minima) and transient (shallow minima) protein interactions. The sampling of these energy landscapes of a large system of proteins is performed in GRAMMCell using highly optimized Markov Chain Monte Carlo protocol. The procedure allows simulation of extra-long trajectories of large, crowded protein systems with atomic resolution accuracy. GRAMMCell is available at https://grammcell.compbio.ku.edu.

Indexed as

Computational BiologyMolecular Docking SimulationProteinsSoftwareMolecular Dynamics SimulationProtein BindingThermodynamicsProteinscell-modellingenergy landscapeprotein dockingprotein–protein interactionsweb-based resource

Identifiers

PMID40133778
PMCPMC12676975

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.