Editorial

Published on 03 Jan 2025

Editorial: Revolutionizing life sciences: the nobel leap in artificial intelligence-driven biomodeling

in Biological Modeling and Simulation

Valentina Tozzini
Cecilia Giulivi

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1540823

451 views

Original Research

Accepted on 31 Dec 2024

Individual-network based predictions of microbial interaction signatures for response to biological therapies in IBD patients

in Biological Modeling and Simulation

Federico Melograna
Padhmanand Sudhakar
Behnam Yousefi
Clara Caenepeel
Gwen Falony
Sara Vieira-Silva
Sreenikhitha Krishnamoorthy
David Fardo
Bram Verstockt
Jeroen Raes

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1490533

108 views

Original Research

Accepted on 27 Dec 2024

Linking Machine Learning and Biophysical Structural Features in Drug Discovery

in Biological Modeling and Simulation

Armin Ahmdi
Shivangi Gupta
Vineetha Menon
Jerome Baudry

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1305272

135 views

Original Research

Published on 02 Dec 2024

Exploring TAS2R46 biomechanics through molecular dynamics and network analysis

in Biological Modeling and Simulation

Marco Cannariato
Riccardo Fanunza
Eric A. Zizzi
Marcello Miceli
Giacomo Di Benedetto
Marco A. Deriu
Lorenzo Pallante

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1473675

530 views

Original Research

Published on 14 Nov 2024

Protein-free domains in native and ferroptosis-driven oxidized cell membranes: a molecular dynamics study of biophysical properties and doxorubicin uptake

in Biological Modeling and Simulation

Yaser Shabanpour
Behnam Hajipour-Verdom
Parviz Abdolmaleki
Mozhgan Alipour

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1494257

617 views

Original Research

Published on 09 Oct 2024

Exploration of phytoconstituents of Medhya Rasayana herbs to identify potential inhibitors for cerebroside sulfotransferase through high-throughput screening

in Biological Modeling and Simulation

Nivedita Singh
Anil Kumar Singh

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1476482

1,093 views
1 citation

Correction

Published on 04 Oct 2024

Corrigendum: Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and in vivo perspectives

in Biological Modeling and Simulation

Minjae J. Kim
Mohamed M. Ibrahim
Monica M. Jablonski

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1490100

392 views

Original Research

Published on 10 Sep 2024

From in vitro to in silico: a pipeline for generating virtual tissue simulations from real image data

in Biological Modeling and Simulation

Elina Nürnberg
Mario Vitacolonna
Roman Bruch
Markus Reischl
Rüdiger Rudolf
Simeon Sauer

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1467366

951 views

Original Research

Published on 06 Sep 2024

A potential allosteric inhibitor of SARS-CoV-2 main protease (Mpro) identified through metastable state analysis

in Biological Modeling and Simulation

Asma Fatima
Anupriya M. Geethakumari
Wesam S. Ahmed
Kabir H. Biswas

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1451280

1,025 views
1 citation

Original Research

Published on 05 Sep 2024

LncSTPred: a predictive model of lncRNA subcellular localization and decipherment of the biological determinants influencing localization

in Biological Modeling and Simulation

Si-Le Hu
Ying-Li Chen
Lu-Qiang Zhang
Hui Bai
Jia-Hong Yang
Qian-Zhong Li

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1452142

543 views

Original Research

Published on 13 Aug 2024

Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants

in Biological Modeling and Simulation

Sara AlRawashdeh
Farag E. S. Mosa
Khaled H. Barakat

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1341727

1,089 views

Original Research

Published on 09 Aug 2024

Structural modifications and kinetic effects of KRAS interactions with HRAS and NRAS: an in silico comparative analysis of KRAS mutants

in Biological Modeling and Simulation

Isaac Silverman
Michael Gerber
Aaron Shaykevich
Yitzchak Stein
Alexander Siegman
Sanjay Goel
Radhashree Maitra

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1436976

1,507 views

Original Research

Published on 07 Aug 2024

Discovery of an 8-oxoguanine regulator PCBP1 inhibitor by virtual screening and its synergistic effects with ROS-modulating agents in pancreatic cancer

in Biological Modeling and Simulation

Kexiong Qiao
Chengjie Xu
Chaolei Zhang
Qianqian Wang
Jun Jiang
Zongrong Chen
Liangjing Zhou
Shengnan Jia
Liping Cao

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1441550

1,305 views

Original Research

Published on 05 Aug 2024

Molecular dynamic simulation reveals the inhibiting impact of Rhein on wild-type and P29S-mutated Rac1

in Biological Modeling and Simulation

Negar Etebar
Seyed Hootan Hamidi
Saghi Naderpour
Omar Abouali
Seyedeh Harir Hamidi
Behnam Hajipour-Verdom
Alireza Zali
Mozhgan Alipour
Milad Rahimzadegan

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1414197

1,056 views

Methods

Published on 01 Aug 2024

Innovative tree-based method for sampling molecular conformations: exploring the ATP-binding cassette subfamily D member 1 (ABCD1) transporter as a case study

in Biological Modeling and Simulation

Thomas Haschka
Foudil Lamari
Fanny Mochel
Violetta Zujovic

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1440529

1,307 views

Original Research

Published on 26 Jul 2024

Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and in vivo perspectives

in Biological Modeling and Simulation

Minjae J. Kim
Mohamed M. Ibrahim
Monica M. Jablonski

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1423351

2,101 views

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Articles

Editorial: Revolutionizing life sciences: the nobel leap in artificial intelligence-driven biomodeling

Individual-network based predictions of microbial interaction signatures for response to biological therapies in IBD patients

Linking Machine Learning and Biophysical Structural Features in Drug Discovery

Exploring TAS2R46 biomechanics through molecular dynamics and network analysis

Protein-free domains in native and ferroptosis-driven oxidized cell membranes: a molecular dynamics study of biophysical properties and doxorubicin uptake

Exploration of phytoconstituents of Medhya Rasayana herbs to identify potential inhibitors for cerebroside sulfotransferase through high-throughput screening

Corrigendum: Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and in vivo perspectives

From in vitro to in silico: a pipeline for generating virtual tissue simulations from real image data

A potential allosteric inhibitor of SARS-CoV-2 main protease (Mpro) identified through metastable state analysis

LncSTPred: a predictive model of lncRNA subcellular localization and decipherment of the biological determinants influencing localization

Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants

Structural modifications and kinetic effects of KRAS interactions with HRAS and NRAS: an in silico comparative analysis of KRAS mutants

Discovery of an 8-oxoguanine regulator PCBP1 inhibitor by virtual screening and its synergistic effects with ROS-modulating agents in pancreatic cancer

Molecular dynamic simulation reveals the inhibiting impact of Rhein on wild-type and P29S-mutated Rac1

Innovative tree-based method for sampling molecular conformations: exploring the ATP-binding cassette subfamily D member 1 (ABCD1) transporter as a case study

Deepening insights into cholinergic agents for intraocular pressure reduction: systems genetics, molecular modeling, and in vivo perspectives