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Journal Articles

The role of structural heterogeneity in the homodimerization of transmembrane proteins

Ayan Majumder, John E. Straub

J. Chem. Phys. 159, 134101 (2023)

https://doi.org/10.1063/5.0159801

Published: October 2023

View article titled, The role of structural heterogeneity in the homodimerization of transmembrane proteins

Includes: Supplementary data

Journal Articles

A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

Marco Franco-Pérez

J. Chem. Phys. 158, 224116 (2023)

https://doi.org/10.1063/5.0149586

Published: June 2023

View article titled, A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

Journal Articles

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Lana J. Farren, Najib Sharifi, Stuart M. Clarke, Radomir I. Slavchov

J. Chem. Phys. 158, 214503 (2023)

https://doi.org/10.1063/5.0137052

Published: June 2023

View article titled, Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Includes: Supplementary data

Journal Articles

Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations

Roope Halonen, Ivo Neefjes, Bernhard Reischl

J. Chem. Phys. 158, 194301 (2023)

https://doi.org/10.1063/5.0148013

Published: May 2023

View article titled, Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations

Journal Articles

Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1

Perla Cruz, Nicolás Paredes, Isabel Asela, Narendar Kolimi, José Alejandro Molina, César A. Ramírez-Sarmiento, Rajen Goutam, Gangton Huang, Exequiel Medina, Hugo Sanabria

J. Chem. Phys. 158, 195101 (2023)

https://doi.org/10.1063/5.0138782

Published: May 2023

View article titled, Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1

Includes: Supplementary data

Journal Articles

Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters

Zhiyou Wei, Hongguang Xu, Xiling Xu, Gang Feng, Weijun Zheng, Tao Li

J. Chem. Phys. 158, 174311 (2023)

https://doi.org/10.1063/5.0146319

Published: May 2023

View article titled, Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters

Includes: Supplementary data

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

Journal Articles

Thermodynamic modeling of fluid polyamorphism in hydrogen at extreme conditions

Nathaniel R. Fried, Thomas J. Longo, Mikhail A. Anisimov

J. Chem. Phys. 157, 101101 (2022)

https://doi.org/10.1063/5.0107043

Published: September 2022

View article titled, Thermodynamic modeling of fluid polyamorphism in hydrogen at extreme conditions

Journal Articles

Impact of A2T and D23N mutations on C99 homodimer conformations

Yan Lu, Freddie R. Salsbury, Jr., Philippe Derreumaux

J. Chem. Phys. 157, 085102 (2022)

https://doi.org/10.1063/5.0101622

Published: August 2022

View article titled, Impact of A2T and D23N mutations on C99 homodimer conformations

Includes: Supplementary data

Journal Articles

Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

M. Merced Montero-Campillo, Otilia Mó, Ibon Alkorta, José Elguero, Manuel Yáñez

J. Chem. Phys. 156, 194303 (2022)

https://doi.org/10.1063/5.0089716

Published: May 2022

View article titled, Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Includes: Supplementary data

Journal Articles

Dimerization dynamics of carboxylic acids in helium nanodroplets

Andrew M. Ellis, Julia A. Davies, Ersin Yurtsever, Florent Calvo

J. Chem. Phys. 156, 174304 (2022)

https://doi.org/10.1063/5.0087957

Published: May 2022

View article titled, Dimerization dynamics of carboxylic acids in helium nanodroplets

Includes: Supplementary data

Journal Articles

Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene

Zeyuan Tang, Bjørk Hammer

J. Chem. Phys. 156, 134703 (2022)

https://doi.org/10.1063/5.0083253

Published: April 2022

View article titled, Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene

Includes: Supplementary data

Journal Articles

Replica permutation with solute tempering for molecular dynamics simulation and its application to the dimerization of amyloid-β fragments

Daiki Fukuhara, Satoru G. Itoh, Hisashi Okumura

J. Chem. Phys. 156, 084109 (2022)

https://doi.org/10.1063/5.0081686

Published: February 2022

View article titled, Replica permutation with solute tempering for molecular dynamics simulation and its application to the dimerization of amyloid-β fragments

Journal Articles

Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale

Krishnayan Basuroy, Jose de J. Velazquez-Garcia, Darina Storozhuk, David J. Gosztola, Sreevidya Thekku Veedu, Simone Techert

J. Chem. Phys. 155, 234304 (2021)

https://doi.org/10.1063/5.0072785

Published: December 2021

View article titled, Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale

Includes: Supplementary data

Journal Articles

Surfactant aggregate size distributions above and below the critical micelle concentration

Dor Ben-Amotz, Denilson Mendes de Oliveira

J. Chem. Phys. 155, 224902 (2021)

https://doi.org/10.1063/5.0071246

Published: December 2021

View article titled, Surfactant aggregate size distributions above and below the critical micelle concentration

Includes: Supplementary data

Journal Articles

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Arman Nejad, Katharina A. E. Meyer, Franz Kollipost, Zhifeng Xue, Martin A. Suhm

J. Chem. Phys. 155, 224301 (2021)

https://doi.org/10.1063/5.0075272

Published: December 2021

View article titled, Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Includes: Supplementary data

Journal Articles

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO₂ reduction

Stephen E. Weitzner, Sneha A. Akhade, Ajay R. Kashi, Zhen Qi, Aya K. Buckley, Ziyang Huo, Sichao Ma, Monika Biener, Brandon C. Wood, Kendra P. Kuhl, Joel B. Varley, Juergen Biener

J. Chem. Phys. 155, 114702 (2021)

https://doi.org/10.1063/5.0067700

Published: September 2021

View article titled, Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO<sub>2</sub> reduction

Includes: Supplementary data

Journal Articles

How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N₂O⋯CO as an example

Jean Demaison, Natalja Vogt, Yan Jin, Rizalina Tama Saragi, Marcos Juanes, Alberto Lesarri

J. Chem. Phys. 154, 194302 (2021)

https://doi.org/10.1063/5.0048603

Published: May 2021

View article titled, How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N<sub>2</sub>O⋯CO as an example

Includes: Supplementary data

Journal Articles

Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route

Konstantin Khivantsev, Artem Vityuk, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Oleg S. Alexeev, Michael D. Amiridis

J. Chem. Phys. 154, 184706 (2021)

https://doi.org/10.1063/5.0042322

Published: May 2021

View article titled, Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route

Includes: Supplementary data

Journal Articles

Solvent effect for an effective attraction between like-charged macroions immersed in an electrolyte solution: The intensification mechanism of the effective attraction caused by the translational motion of solvent particles

Ayumi Suematsu, Ryo Akiyama

J. Chem. Phys. 154, 034902 (2021)

https://doi.org/10.1063/5.0033874

Published: January 2021

View article titled, Solvent effect for an effective attraction between like-charged macroions immersed in an electrolyte solution: The intensification mechanism of the effective attraction caused by the translational motion of solvent particles

NARROW

Topics

The role of structural heterogeneity in the homodimerization of transmembrane proteins

A thermodynamic relationship between the chemical equilibrium constant and the dielectric properties of the reaction medium: Solvent mixtures and universal solvents

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations

Domain tethering impacts dimerization and DNA-mediated allostery in the human transcription factor FoxP1

Solvation of magnesium chloride dimer in water: The case of anionic and neutral clusters

Emergence of allostery through reorganization of protein residue network architecture

Thermodynamic modeling of fluid polyamorphism in hydrogen at extreme conditions

Impact of A2T and D23N mutations on C99 homodimer conformations

Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

Dimerization dynamics of carboxylic acids in helium nanodroplets

Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene

Replica permutation with solute tempering for molecular dynamics simulation and its application to the dimerization of amyloid-β fragments

Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale

Surfactant aggregate size distributions above and below the critical micelle concentration

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO₂ reduction

How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N₂O⋯CO as an example

Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route

Solvent effect for an effective attraction between like-charged macroions immersed in an electrolyte solution: The intensification mechanism of the effective attraction caused by the translational motion of solvent particles

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