Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 165

Sort by

Sort Order Select

Journal Articles

Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

Patrick R. B. Côrtes, Nicolás A. Loubet, Luana S. Moreira, Cintia A. Menéndez, Gustavo A. Appignanesi, Mateus H. Köhler, José Rafael Bordin

J. Chem. Phys. 162, 034701 (2025)

https://doi.org/10.1063/5.0246155

Published: January 2025

View article titled, Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

Journal Articles

Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme

Jianfeng He, Jing Li

J. Chem. Phys. 162, 035101 (2025)

https://doi.org/10.1063/5.0241437

Published: January 2025

View article titled, Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme

Journal Articles

Phase boundaries promote chemical reactions through localized fluxes

Alexandra Shelest, Hugo Le Roy, Daniel M. Busiello, Paolo De Los Rios

J. Chem. Phys. 162, 024112 (2025)

https://doi.org/10.1063/5.0242782

Published: January 2025

View article titled, Phase boundaries promote chemical reactions through localized fluxes

Journal Articles

Chromatin folding through nonuniform motorization by responsive motor proteins

Zhiyu Cao, Peter G. Wolynes

J. Chem. Phys. 161, 224903 (2024)

https://doi.org/10.1063/5.0238294

Published: December 2024

View article titled, Chromatin folding through nonuniform motorization by responsive motor proteins

Journal Articles

Elucidating the link between binding statistics and Shannon information in biological networks

Kinshuk Banerjee, Biswajit Das

J. Chem. Phys. 161, 125102 (2024)

https://doi.org/10.1063/5.0226904

Published: September 2024

View article titled, Elucidating the link between binding statistics and Shannon information in biological networks

Journal Articles

Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models

William R. Cannon, Samuel Britton, Mikahl Banwarth-Kuhn, Mark Alber

J. Chem. Phys. 160, 214123 (2024)

https://doi.org/10.1063/5.0180417

Published: June 2024

View article titled, Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models

Journal Articles

Three-metal ion mechanism of cross-linked and uncross-linked DNA polymerase β: A theoretical study

Wen-Ting Chu, Zucai Suo, Jin Wang

J. Chem. Phys. 160, 155101 (2024)

https://doi.org/10.1063/5.0200109

Published: April 2024

View article titled, Three-metal ion mechanism of cross-linked and uncross-linked DNA polymerase β: A theoretical study

Includes: Supplementary data

Journal Articles

Erratum: “The quaternary question: Determining allostery in spastin through dynamics classification learning and bioinformatics” [J. Chem. Phys. 158, 125102 (2023)]

Maria S. Kelly, Amanda C. Macke, Shehani Kahawatte, Jacob E. Stump, Abigail R. Miller, Ruxandra I. Dima

J. Chem. Phys. 160, 149901 (2024)

https://doi.org/10.1063/5.0208392

Published: April 2024

View article titled, Erratum: “The quaternary question: Determining allostery in spastin through dynamics classification learning and bioinformatics” [J. Chem. Phys. 158, 125102 (2023)]

Includes: Supplementary data

Journal Articles

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

József Csóka, Bence Hégely, Péter R. Nagy, Mihály Kállay

J. Chem. Phys. 160, 124113 (2024)

https://doi.org/10.1063/5.0194463

Published: March 2024

View article titled, Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

Journal Articles

Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor

Lina Peng, Dongling Wu, Tao Wang, Jia Guo, Dianzeng Jia

J. Chem. Phys. 159, 214702 (2023)

https://doi.org/10.1063/5.0177247

Published: December 2023

View article titled, Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor

Includes: Supplementary data

Journal Articles

Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy

Tayler D. Hill, Sunil Basnet, Hannah H. Lepird, Blaze W. Rightnowar, Sean D. Moran

J. Chem. Phys. 159, 165101 (2023)

https://doi.org/10.1063/5.0167991

Published: October 2023

View article titled, Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy

Includes: Supplementary data

Journal Articles

Amide isomerization pathways: Electronic and structural background of protonation- and deprotonation-mediated cis-trans interconversions

Ádám A. Kelemen, András Perczel, Dániel Horváth, Imre Jákli

J. Chem. Phys. 159, 154301 (2023)

https://doi.org/10.1063/5.0165772

Published: October 2023

View article titled, Amide isomerization pathways: Electronic and structural background of protonation- and deprotonation-mediated cis-trans interconversions

Includes: Supplementary data

Journal Articles

Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Fangya Li, Ying Wang, Jianyu Zhang

J. Chem. Phys. 159, 124103 (2023)

https://doi.org/10.1063/5.0169285

Published: September 2023

View article titled, Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Includes: Supplementary data

Journal Articles

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, Michel Masella

J. Chem. Phys. 158, 214121 (2023)

https://doi.org/10.1063/5.0148064

Published: June 2023

View article titled, Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

Includes: Supplementary data

Journal Articles

Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2

Mauro L. Mugnai, D. Thirumalai

J. Chem. Phys. 158, 215102 (2023)

https://doi.org/10.1063/5.0137654

Published: June 2023

View article titled, Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2

Includes: Supplementary data

Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha

J. Chem. Phys. 158, 201001 (2023)

https://doi.org/10.1063/5.0132687

Published: May 2023

View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules

Journal Articles

An ultrafast phototrigger of the Trp_5CN–Trp motif in a β-hairpin peptide

Qin Zhang, Zhongneng Zhou, Bodan Deng, Bingyao Wang, Xiu-Wen Kang, Jinquan Chen, Bei Ding, Dongping Zhong

J. Chem. Phys. 158, 201102 (2023)

https://doi.org/10.1063/5.0143384

Published: May 2023

View article titled, An ultrafast phototrigger of the Trp5CN–Trp motif in a β-hairpin peptide

Includes: Supplementary data

Journal Articles

Allosteric regulation of β-reaction stage I in tryptophan synthase upon the α-ligand binding

Shingo Ito, Kiyoshi Yagi, Yuji Sugita

J. Chem. Phys. 158, 115101 (2023)

https://doi.org/10.1063/5.0134117

Published: March 2023

View article titled, Allosteric regulation of β-reaction stage I in tryptophan synthase upon the α-ligand binding

Includes: Supplementary data

Journal Articles

Model reduction for the Chemical Master Equation: An information-theoretic approach

Kaan Öcal, Guido Sanguinetti, Ramon Grima

J. Chem. Phys. 158, 114113 (2023)

https://doi.org/10.1063/5.0131445

Published: March 2023

View article titled, Model reduction for the Chemical Master Equation: An information-theoretic approach

Journal Articles

Emergence of allostery through reorganization of protein residue network architecture

Riya Samanta, Neel Sanghvi, Dorothy Beckett, Silvina Matysiak

J. Chem. Phys. 158, 085104 (2023)

https://doi.org/10.1063/5.0136010

Published: February 2023

View article titled, Emergence of allostery through reorganization of protein residue network architecture

Includes: Supplementary data

NARROW

Topics

Nanoscale water behavior and its impact on adsorption: A case study with CNTs and diclofenac

Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme

Phase boundaries promote chemical reactions through localized fluxes

Chromatin folding through nonuniform motorization by responsive motor proteins

Elucidating the link between binding statistics and Shannon information in biological networks

Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models

Three-metal ion mechanism of cross-linked and uncross-linked DNA polymerase β: A theoretical study

Erratum: “The quaternary question: Determining allostery in spastin through dynamics classification learning and bioinformatics” [J. Chem. Phys. 158, 125102 (2023)]

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

Cottonseed meal derived porous carbon prepared via the protease pretreatment and reduced activator dosage carbonization for supercapacitor

Anisotropic dynamics of an interfacial enzyme active site observed using tethered substrate analogs and ultrafast 2D IR spectroscopy

Amide isomerization pathways: Electronic and structural background of protonation- and deprotonation-mediated cis-trans interconversions

Kinetic isotope effect study of N-6 methyladenosine chemical demethylation in bicarbonate-activated peroxide system

Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors

Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2

Quantum chemical descriptors based on semiempirical methods for large biomolecules

An ultrafast phototrigger of the Trp_5CN–Trp motif in a β-hairpin peptide

Allosteric regulation of β-reaction stage I in tryptophan synthase upon the α-ligand binding

Model reduction for the Chemical Master Equation: An information-theoretic approach

Emergence of allostery through reorganization of protein residue network architecture

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only