Search Results - Molecular dynamics

1

Academic Journal

Enhancing surface strength of tungsten by gradient nano-grained structure.

Authors: Xu, Daqian¹ (AUTHOR), Huang, Zhifeng^1,2 (AUTHOR) zhifenh@whut.edu.cn, Xu, Like^1,2 (AUTHOR), Yin, Guanchao¹ (AUTHOR), Lin, Yaojun¹ (AUTHOR), Shen, Qiang¹ (AUTHOR), Chen, Fei^1,2,3 (AUTHOR) chenfei027@whut.edu.cn

Superior Title: Journal of Applied Physics. 5/21/2024, Vol. 135 Issue 19, p1-13. 13p.

Subject Terms: *NANOINDENTATION, *MOLECULAR dynamics, *TUNGSTEN, *DEFORMATIONS (Mechanics), *CRYSTAL grain boundaries, *DEFORMATION of surfaces

Zugang prüfen (DOI)

2

Academic Journal

Hydrodynamic slip characteristics of shear-driven water flow in nanoscale carbon slits.

Authors: Shuvo, Abdul Aziz¹ (AUTHOR), Paniagua-Guerra, Luis E.¹ (AUTHOR), Yang, Xiang¹ (AUTHOR), Ramos-Alvarado, Bladimir¹ (AUTHOR) bzr52@psu.edu

Superior Title: Journal of Chemical Physics. 5/21/2024, Vol. 160 Issue 19, p1-11. 11p.

Subject Terms: *RHEOLOGY, *MOLECULAR dynamics, *INTERFACIAL friction, *ELECTRONIC structure, *VISCOSITY, *FRICTION

Zugang prüfen (DOI)

3

Academic Journal

Multiscale approach to the theory of nonisothermal homogeneous nucleation.

Authors: Zhukhovitskii, D. I.¹ (AUTHOR) dmr@ihed.ras.ru

Superior Title: Journal of Chemical Physics. 5/21/2024, Vol. 160 Issue 19, p1-20. 20p.

Subject Terms: *HOMOGENEOUS nucleation, *MOLECULAR dynamics, *DIFFUSION

Zugang prüfen (DOI)

4

Academic Journal

FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable embedding scheme.

Authors: Le Breton, Guillaume¹ (AUTHOR), Bonhomme, Oriane¹ (AUTHOR), Benichou, Emmanuel¹ (AUTHOR), Loison, Claire¹ (AUTHOR) claire.loison@univ-lyon1.fr

Superior Title: Journal of Chemical Physics. 5/21/2024, Vol. 160 Issue 19, p1-11. 11p.

Subject Terms: *MOLECULAR dynamics, *EMBEDDING theorems, *SECOND harmonic generation, *FROGS, *ELECTRIC fields, *OPTICAL properties

Zugang prüfen (DOI)

5

Academic Journal

Assessing nanobody interaction with SARS-CoV-2 Nsp9.

Authors: Esposito, Gennaro^1,2 (AUTHOR) rino.esposito@nyu.edu, Hunashal, Yamanappa¹ (AUTHOR), Percipalle, Mathias¹ (AUTHOR), Fogolari, Federico^2,3 (AUTHOR), Venit, Tomas¹ (AUTHOR), Leonchiks, Ainars⁴ (AUTHOR), Gunsalus, Kristin C.^5,6 (AUTHOR), Piano, Fabio^5,6 (AUTHOR), Percipalle, Piergiorgio^1,6 (AUTHOR) rino.esposito@nyu.edu

Superior Title: PLoS ONE. 5/17/2024, Vol. 19 Issue 5, p1-18. 18p.

Subject Terms: *SARS-CoV-2, *MOLECULAR dynamics, *CRYSTAL structure

HTML Full Text PDF Full Text

6

Academic Journal

Dielectric response of metal–organic frameworks as a function of confined guest species investigated by molecular dynamics simulations.

Authors: Farhadi Jahromi, Babak¹ (AUTHOR), Schmid, Rochus¹ (AUTHOR) rochus.schmid@rub.de

Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-10. 10p.

Subject Terms: *METAL-organic frameworks, *MOLECULAR dynamics, *DIELECTRICS, *DIPOLE moments, *PERMITTIVITY, *ELECTRIC fields

Zugang prüfen (DOI)

7

Academic Journal

Uncertainties of predictions from temperature replica exchange simulations.

Authors: Kříž, Pavel^1,2 (AUTHOR), Beránek, Jan³ (AUTHOR), Spiwok, Vojtěch³ (AUTHOR) spiwokv@vscht.cz

Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-12. 12p.

Subject Terms: *MOLECULAR dynamics, *PROTEIN folding, *TEMPERATURE, *CONFIDENCE intervals

Zugang prüfen (DOI)

8

Academic Journal

Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration.

Authors: Lin, Chao¹ (AUTHOR), He, Xiaojun² (AUTHOR), Xi, Cong³ (AUTHOR), Zhang, Qianfan¹ (AUTHOR) qianfan@buaa.edu.cn, Wang, Lin-Wang⁴ (AUTHOR) lwwang@semi.ac.cn

Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-11. 11p.

Subject Terms: *MOLECULAR dynamics, *SOLVATION, *CRYSTAL defects, *ION energy, *IONS, *SMALL molecules

Zugang prüfen (DOI)

9

Academic Journal

Novel barostat implementation for molecular dynamics.

Authors: Janek, Jiří¹ (AUTHOR) janekj@vscht.cz, Kolafa, Jiří¹ (AUTHOR) kolafaj@vscht.cz

Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-13. 13p.

Subject Terms: *CHEMICAL bond lengths, *MOLECULAR dynamics, *THERMOSTAT

Zugang prüfen (DOI)

10

Academic Journal

Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans' theorem: An accurate description of methane photolysis.

Authors: Manjanath, Aaditya¹ (AUTHOR) manjanath.aaditya@nims.go.jp, Sahara, Ryoji¹ (AUTHOR), Ohno, Kaoru^1,2 (AUTHOR), Kawazoe, Yoshiyuki^3,4,5 (AUTHOR)

Superior Title: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-18. 18p.

Subject Terms: *MOLECULAR dynamics, *TIME-dependent density functional theory, *METHANE, *PHOTODISSOCIATION, *EXCITED states

Zugang prüfen (DOI)

11

Academic Journal

AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein.

Authors: Guo, Hao-Bo^1,2 (AUTHOR) haobo.guo.ctr@us.af.mil, Huntington, Baxter^1,3 (AUTHOR), Perminov, Alexander^1,3 (AUTHOR), Smith, Kenya⁴ (AUTHOR), Hastings, Nicholas⁴ (AUTHOR), Dennis, Patrick¹ (AUTHOR), Kelley-Loughnane, Nancy¹ (AUTHOR) haobo.guo.ctr@us.af.mil, Berry, Rajiv¹ (AUTHOR) haobo.guo.ctr@us.af.mil

Superior Title: PLoS ONE. 5/13/2024, Vol. 19 Issue 5, p1-20. 20p.

Subject Terms: *MOLECULAR dynamics, *PROTEIN conformation, *PROTEINS

HTML Full Text PDF Full Text

12

Academic Journal

Dissipative particle dynamics for coarse-grained models.

Authors: Curk, Tine¹ (AUTHOR) tcurk@jhu.edu

Superior Title: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-10. 10p.

Subject Terms: *PARTICLE dynamics, *MOLECULAR dynamics, *THERMOSTAT, *COMPRESSIBILITY, *HYDRODYNAMICS

Zugang prüfen (DOI)

13

Academic Journal

Measuring friction from simulations of folded graphene sheets.

Authors: Rawlins, Charlie M.¹ (AUTHOR) c.rawlins@qub.ac.uk, Tribello, Gareth A.¹ (AUTHOR)

Superior Title: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-12. 12p.

Subject Terms: *GRAPHENE, *MOLECULAR dynamics, *HARMONIC oscillators

Zugang prüfen (DOI)

14

Academic Journal

Deep learning path-like collective variable for enhanced sampling molecular dynamics.

Authors: Fröhlking, Thorben^1,2,3 (AUTHOR), Bonati, Luigi⁴ (AUTHOR), Rizzi, Valerio^1,2,3 (AUTHOR), Gervasio, Francesco Luigi^1,2,3,5 (AUTHOR) francesco.gervasio@unige.ch

Superior Title: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-12. 12p.

Subject Terms: *MOLECULAR dynamics, *SAMPLING (Process), *DEEP learning, *ALANINE

Zugang prüfen (DOI)

15

Academic Journal

Observation of liquid glass in molecular dynamics simulations.

Authors: Alhissi, Mohammed¹ (AUTHOR) mohammed-k-m.alhissi@uni-konstanz.de, Zumbusch, Andreas² (AUTHOR) andreas.zumbusch@uni-konstanz.de, Fuchs, Matthias¹ (AUTHOR) matthias.fuchs@uni-konstanz.de

Superior Title: Journal of Chemical Physics. 4/28/2024, Vol. 160 Issue 16, p1-17. 17p.

Subject Terms: *MOLECULAR dynamics, *SOLUBLE glass, *MODE-coupling theory (Phase transformations), *ROTATIONAL motion, *NEMATIC liquid crystals, *GLASS transitions, *GLASS

Zugang prüfen (DOI)

16

Academic Journal

The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations.

Authors: Elishav, Oren^1,2 (AUTHOR), Blumer, Ofir² (AUTHOR), Vanderlick, T. Kyle¹ (AUTHOR), Hirshberg, Barak^2,3,4,5 (AUTHOR) hirshb@tauex.tau.ac.il

Superior Title: Journal of Chemical Physics. 4/28/2024, Vol. 160 Issue 16, p1-7. 7p.

Subject Terms: *MOLECULAR dynamics, *COPPER, *DENSITY functional theory, *LIGANDS (Chemistry), *CHEMICAL properties

Zugang prüfen (DOI)

17

Academic Journal

Interaction between water and point defects inside volume-constrained α-quartz: An ab initio molecular dynamics study at 300 K.

Authors: Choudhuri, Deep¹ (AUTHOR) deep.choudhuri@nmt.edu, Rinehart, Alex J.² (AUTHOR) alex.rinehart@nmt.edu

Superior Title: Journal of Applied Physics. 4/28/2024, Vol. 135 Issue 16, p1-18. 18p.

Subject Terms: *POINT defects, *MOLECULAR dynamics, *SILICATE minerals, *QUARTZ, *CRYSTAL lattices, *HYDROXYL group

Zugang prüfen (DOI)

18

Academic Journal

Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials.

Authors: Dong, Haikuan¹ (AUTHOR), Shi, Yongbo¹ (AUTHOR), Ying, Penghua² (AUTHOR), Xu, Ke³ (AUTHOR), Liang, Ting³ (AUTHOR), Wang, Yanzhou⁴ (AUTHOR), Zeng, Zezhu⁵ (AUTHOR), Wu, Xin⁶ (AUTHOR), Zhou, Wenjiang^7,8 (AUTHOR), Xiong, Shiyun⁹ (AUTHOR), Chen, Shunda¹⁰ (AUTHOR), Fan, Zheyong¹ (AUTHOR) donghaikuan@163.com

Superior Title: Journal of Applied Physics. 4/28/2024, Vol. 135 Issue 16, p1-23. 23p.

Subject Terms: *MOLECULAR dynamics, *HEAT engineering, *RESEARCH personnel

Zugang prüfen (DOI)

19

Academic Journal

Gaussian accelerated molecular dynamics simulations facilitate prediction of the permeability of cyclic peptides.

Authors: Frazee, Nicolas¹ (AUTHOR), Billlings, Kyle R.¹ (AUTHOR), Mertz, Blake¹ (AUTHOR) mertz@modulus.jp

Superior Title: PLoS ONE. 4/23/2024, Vol. 19 Issue 4, p1-14. 14p.

Subject Terms: *CYCLIC peptides, *MOLECULAR dynamics, *SMALL molecules, *CELL permeability, *DRUG development, *PERMEABILITY

HTML Full Text PDF Full Text

20

Academic Journal

Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study.

Authors: Price, Sebastian E. N.¹ (AUTHOR) sebastian.n.price@ntnu.no, Einen, Caroline² (AUTHOR) caroline.einen@ntnu.no, Moultos, Othonas A.³ (AUTHOR) o.moultos@tudelft.nl, Vlugt, Thijs J. H.³ (AUTHOR), Davies, Catharina de Lange⁴ (AUTHOR) catharina.davies@ntnu.no, Eiser, Erika² (AUTHOR), Lervik, Anders¹ (AUTHOR) anders.lervik@ntnu.no

Superior Title: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-8. 8p.

Subject Terms: *MOLECULAR dynamics, *ULTRASONIC imaging, *HEAT equation, *RANDOM walks, *DIFFUSION coefficients, *HYDROGELS, *NON-equilibrium reactions

Zugang prüfen (DOI)

Narrow Search