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Journal Articles

Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach

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Simran Sharma, Subodh S. Khire, Shridhar R. Gadre, Nityananda Sahu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244103 (2025)
https://doi.org/10.1063/5.0271469
Published: June 2025
View articletitled, Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach
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Journal Articles

Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level

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Bohan Yan, Yong Zhang, Yang Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224110 (2025)
https://doi.org/10.1063/5.0265840
Published: June 2025
View articletitled, Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level
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Journal Articles

Structural comparison of homomolecular systems on surfaces using a fingerprint-based method

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William Margerit, Nathalie Tarrat, Juan Cortés, Cathy Maugis-Rabusseau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214107 (2025)
https://doi.org/10.1063/5.0267668
Published: June 2025
View articletitled, Structural comparison of homomolecular systems on surfaces using a fingerprint-based method
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Journal Articles

Low-frequency Raman spectra of amyloid fibrils

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Madeline Harper, Amanda Dumi, Shiv Upadhyay, Riley J. Workman, Delaney Nelson, Uma Nudurupati, Yangguang Ou, David Punihaole
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 215101 (2025)
https://doi.org/10.1063/5.0260500
Published: June 2025
View articletitled, Low-frequency Raman spectra of amyloid fibrils
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Journal Articles

Depicting a neoteric family of biocompatible ionic liquids: A look through a molecular dynamics prism

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Lois Morandeira, Angeles Sanromán, Adilson Alves de Freitas, José N. Canongia Lopes, Karina Shimizu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214502 (2025)
https://doi.org/10.1063/5.0263801
Published: June 2025
View articletitled, Depicting a neoteric family of biocompatible ionic liquids: A look through a molecular dynamics prism
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Journal Articles

Binder and monomer valencies determine the extent of collapse and reswelling of chromatin

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Sougata Guha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194904 (2025)
https://doi.org/10.1063/5.0236102
Published: May 2025
View articletitled, Binder and monomer valencies determine the extent of collapse and reswelling of chromatin
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Journal Articles

Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking

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Argha Chakraborty, Rumela Adhikary, Sangeeta Das, Avisek Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194712 (2025)
https://doi.org/10.1063/5.0261115
Published: May 2025
View articletitled, Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking
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Journal Articles

On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study

Editor’s PickOpen Access
J. Teuffel, G. Mukherjee, S. B. Han, M. Elstner, R. C. Wade
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 195101 (2025)
https://doi.org/10.1063/5.0248701
Published: May 2025
View articletitled, On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study
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Journal Articles

Why do histone monomethylation and dimethylation cause a significant difference in binding to LEDGF?

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Hinako X. Suzuki, Hisashi Okumura, Satoru G. Itoh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 185102 (2025)
https://doi.org/10.1063/5.0259337
Published: May 2025
View articletitled, Why do histone monomethylation and dimethylation cause a significant difference in binding to LEDGF?
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Journal Articles

Phase behavior and dissociation kinetics of lamins in a polymer model of progeria

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Hadiya Abdul Hameed, Jarosław Paturej, Aykut Erbaş
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 185101 (2025)
https://doi.org/10.1063/5.0265578
Published: May 2025
View articletitled, Phase behavior and dissociation kinetics of lamins in a polymer model of progeria
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Journal Articles

Complete exciton Hamiltonian for photosynthetic pigment–protein complexes

Open Access
Austėja Mikalčiūtė, Darius Abramavičius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164109 (2025)
https://doi.org/10.1063/5.0258368
Published: April 2025
View articletitled, Complete exciton Hamiltonian for photosynthetic pigment–protein complexes
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Journal Articles

Terahertz wave induces the structural and functional changes in voltage-gated calcium channel Cav1.1: A molecular dynamics study

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Xinrui Jin, Hongguang Wang, Xiaofei Zhao, Chunliang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165105 (2025)
https://doi.org/10.1063/5.0245391
Published: April 2025
View articletitled, Terahertz wave induces the structural and functional changes in voltage-gated calcium channel Cav1.1: A molecular dynamics study
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Journal Articles

Photolysis of the peptide bond at 193 and 222 nm

Open Access
Nicholas Drachman, Jacob Vietorisz, Andrew J. Winchester, Robert Vest, Gregory A. Cooksey, Sujitra Pookpanratana, Derek Stein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165104 (2025)
https://doi.org/10.1063/5.0257551
Published: April 2025
View articletitled, Photolysis of the peptide bond at 193 and 222 nm
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Journal Articles

Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation

FeaturedOpen Access
Kunyan Zhang, Tsung-Yen Lee, Shiun-Jr Yang, Trisha Bhagde, Masakazu Iwai, Graham R. Fleming
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164201 (2025)
https://doi.org/10.1063/5.0251771
Published: April 2025
View articletitled, Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation
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Journal Articles

Deciphering ultrafast structural dynamics of the red Kaede chromophore in solution and a photoconvertible fluorescent protein

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Taylor D. Krueger, Cheng Chen, Chong Fang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165103 (2025)
https://doi.org/10.1063/5.0268655
Published: April 2025
View articletitled, Deciphering ultrafast structural dynamics of the red Kaede chromophore in solution and a photoconvertible fluorescent protein
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Journal Articles

Thermodynamic insights into polyelectrolyte complexation: A theoretical framework

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Souradeep Ghosh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164904 (2025)
https://doi.org/10.1063/5.0250546
Published: April 2025
View articletitled, Thermodynamic insights into polyelectrolyte complexation: A theoretical framework
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Journal Articles

Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle

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Xinyu Zhang, Haiyang Jia, Wuyue Yang, Liangrong Peng, Liu Hong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164901 (2025)
https://doi.org/10.1063/5.0252088
Published: April 2025
View articletitled, Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle
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Journal Articles

Data efficient learning of molecular slow modes from nonequilibrium metadynamics

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Jack Hanni, Dhiman Ray
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164101 (2025)
https://doi.org/10.1063/5.0258483
Published: April 2025
View articletitled, Data efficient learning of molecular slow modes from nonequilibrium metadynamics
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Journal Articles

Trust the force, but pull wisely: Structural insights into non-equilibrium response forces from pulling MD simulations

Open Access
Fabian Koch, Miriam Jäger, Victor Tänzel, Steffen Wolf, Tanja Schilling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144903 (2025)
https://doi.org/10.1063/5.0254257
Published: April 2025
View articletitled, Trust the force, but pull wisely: Structural insights into non-equilibrium response forces from pulling MD simulations
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Journal Articles

Signatures of glassy dynamics in highly ordered lipid bilayers with emergence of soft dynamic channels

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Harini SureshKumar, Sahithya S. Iyer, Atreyee Banerjee, Prathyush Poduval, Edward Lyman, Anand Srivastava
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 145103 (2025)
https://doi.org/10.1063/5.0250190
Published: April 2025
View articletitled, Signatures of glassy dynamics in highly ordered lipid bilayers with emergence of soft dynamic channels
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