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Journal Articles

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Chi-Huan Tung, Lijie Ding, Ming-Ching Chang, Guan-Rong Huang, Lionel Porcar, Yangyang Wang, Jan-Michael Y. Carrillo, Bobby G. Sumpter, Yuya Shinohara, Changwoo Do, Wei-Ren Chen

J. Chem. Phys. 162, 074106 (2025)

https://doi.org/10.1063/5.0253877

Published: February 2025

View article titled, Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Journal Articles

Non-ideal mixing of lipids: A molecular dynamics perspective

L. Berezovska, R. Kociurzynski, F. Thalmann

J. Chem. Phys. 162, 065102 (2025)

https://doi.org/10.1063/5.0242522

Published: February 2025

View article titled, Non-ideal mixing of lipids: A molecular dynamics perspective

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

Tunable phase behaviors of diblock copolyelectrolytes under alternating electric fields: A coarse-grained molecular dynamics study

Haiyang Huo, Wanchen Zhao, Xiaozheng Duan, Zhao-Yan Sun

J. Chem. Phys. 162, 014902 (2025)

https://doi.org/10.1063/5.0243907

Published: January 2025

View article titled, Tunable phase behaviors of diblock copolyelectrolytes under alternating electric fields: A coarse-grained molecular dynamics study

Journal Articles

Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts

J. D. Willis, M. W. Matsen

J. Chem. Phys. 161, 244903 (2024)

https://doi.org/10.1063/5.0245363

Published: December 2024

View article titled, Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts

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

Mixing small proteins with lipids and cholesterol

Subhadip Basu, Oded Farago

J. Chem. Phys. 161, 224902 (2024)

https://doi.org/10.1063/5.0239257

Published: December 2024

View article titled, Mixing small proteins with lipids and cholesterol

Journal Articles

High-field SABRE pulse sequence design for chemically non-equivalent spin systems

Danil A. Markelov, Vitaly P. Kozinenko, Alexey S. Kiryutin, Alexandra V. Yurkovskaya

J. Chem. Phys. 161, 214203 (2024)

https://doi.org/10.1063/5.0236841

Published: December 2024

View article titled, High-field SABRE pulse sequence design for chemically non-equivalent spin systems

Journal Articles

Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir

Florence Szczepaniak, François Dehez, Benoît Roux

J. Chem. Phys. 161, 194106 (2024)

https://doi.org/10.1063/5.0230226

Published: November 2024

View article titled, Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir

Journal Articles

Extrinsic fluctuations in the p53 cycle

Manuel Eduardo Hernández-García, Mariana Gómez-Schiavon, Jorge Velázquez-Castro

J. Chem. Phys. 161, 184103 (2024)

https://doi.org/10.1063/5.0227728

Published: November 2024

View article titled, Extrinsic fluctuations in the p53 cycle

Journal Articles

Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline

Eleanor F. Page, Mikala F. Blackmon, Tessa R. Calhoun

J. Chem. Phys. 161, 174710 (2024)

https://doi.org/10.1063/5.0231391

Published: November 2024

View article titled, Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline

Journal Articles

Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Shuhao Ma, Dechang Li, Xuejin Li, Guoqing Hu

J. Chem. Phys. 161, 174110 (2024)

https://doi.org/10.1063/5.0230195

Published: November 2024

View article titled, Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Journal Articles

Exploring the molecular pathways of the activation process in PPARγ recurrent bladder cancer mutants

Vinícius M. de Oliveira, Caique C. Malospirito, Fernando B. da Silva, Natália B. Videira, Marieli M. G. Dias, Murilo N. Sanches, Vitor B. P. Leite, Ana Carolina M. Figueira

J. Chem. Phys. 161, 165102 (2024)

https://doi.org/10.1063/5.0232041

Published: October 2024

View article titled, Exploring the molecular pathways of the activation process in PPARγ recurrent bladder cancer mutants

Journal Articles

A modified variational approach to noisy cell signaling

Ruobing Cai, Yueheng Lan

J. Chem. Phys. 161, 165103 (2024)

https://doi.org/10.1063/5.0231660

Published: October 2024

View article titled, A modified variational approach to noisy cell signaling

Journal Articles

Difference in structural changes of surfactant aggregates near solid surface under shear flow versus those in the bulk

Fumiya Nemoto, Fumi Takabatake, Norifumi L. Yamada, Shin-ichi Takata, Hideki Seto

J. Chem. Phys. 161, 164902 (2024)

https://doi.org/10.1063/5.0232638

Published: October 2024

View article titled, Difference in structural changes of surfactant aggregates near solid surface under shear flow versus those in the bulk

Journal Articles

Hydrolysis of phospholipid monolayers by phospholipase A₂ revealed by heterodyne-detected sum frequency generation (HD-SFG) spectroscopy

Ken-ichi Inoue, Takashi Yamamoto, Yosuke Hatori, Takeru Hiraide, Shen Ye

J. Chem. Phys. 161, 154704 (2024)

https://doi.org/10.1063/5.0231282

Published: October 2024

View article titled, Hydrolysis of phospholipid monolayers by phospholipase A2 revealed by heterodyne-detected sum frequency generation (HD-SFG) spectroscopy

Journal Articles

Insights into the phase behavior at interfaces using vibrational sum frequency generation spectroscopy

Anaranya Ghorai, Chayan Dutta

J. Chem. Phys. 161, 151002 (2024)

https://doi.org/10.1063/5.0229332

Published: October 2024

View article titled, Insights into the phase behavior at interfaces using vibrational sum frequency generation spectroscopy

Journal Articles

Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid

Andrea Vázquez, Pablo Pinacho, Maider Parra-Santamaría, Francisco J. Basterretxea, Wutharath Chin, Emilio J. Cocinero

J. Chem. Phys. 161, 144311 (2024)

https://doi.org/10.1063/5.0230352

Published: October 2024

View article titled, Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid

Journal Articles

Channel-facilitated transport under resetting dynamics

Suvam Pal, Denis Boyer, Leonardo Dagdug, Arnab Pal

J. Chem. Phys. 161, 144114 (2024)

https://doi.org/10.1063/5.0231306

Published: October 2024

View article titled, Channel-facilitated transport under resetting dynamics

Journal Articles

Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

Laura Scalfi, Louis Lehmann, Alexandre P. dos Santos, Maximilian R. Becker, Roland R. Netz

J. Chem. Phys. 161, 144701 (2024)

https://doi.org/10.1063/5.0226966

Published: October 2024

View article titled, Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

NARROW

Topics

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Non-ideal mixing of lipids: A molecular dynamics perspective

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

Tunable phase behaviors of diblock copolyelectrolytes under alternating electric fields: A coarse-grained molecular dynamics study

Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts

Chromatin folding through nonuniform motorization by responsive motor proteins

Mixing small proteins with lipids and cholesterol

High-field SABRE pulse sequence design for chemically non-equivalent spin systems

Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir

Extrinsic fluctuations in the p53 cycle

Second harmonic scattering investigation of bacterial efflux induced by the antibiotic tetracycline

Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures

Exploring the molecular pathways of the activation process in PPARγ recurrent bladder cancer mutants

A modified variational approach to noisy cell signaling

Difference in structural changes of surfactant aggregates near solid surface under shear flow versus those in the bulk

Hydrolysis of phospholipid monolayers by phospholipase A₂ revealed by heterodyne-detected sum frequency generation (HD-SFG) spectroscopy

Insights into the phase behavior at interfaces using vibrational sum frequency generation spectroscopy

Exploring atmospheric nucleation processes: Hydration and fluoroalcoholic complexation of pyruvic acid

Channel-facilitated transport under resetting dynamics

Propensity of hydroxide and hydronium ions for the air–water and graphene–water interfaces from ab initio and force field simulations

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