Molecular dynamics simulations in drug discovery and pharmaceutical development

OMH Salo-Ahen, I Alanko, R Bhadane, AMJJ Bonvin… - Processes, 2020 - mdpi.com
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Beyond the average: spatial and temporal fluctuations in oxide glass-forming systems

KA Kirchner, DR Cassar, ED Zanotto, M Ono… - Chemical …, 2022 - ACS Publications
Atomic structure dictates the performance of all materials systems; the characteristic of
disordered materials is the significance of spatial and temporal fluctuations on composition …

Dynamic mechanical relaxation and thermal creep of high-entropy La30Ce30Ni10Al20Co10 bulk metallic glass

LT Zhang, YJ Duan, D Crespo, E Pineda… - Science China Physics …, 2021 - Springer
Dynamic mechanical relaxation is a fundamental tool to understand the mechanical and
physical properties of viscoelastic materials like glasses. Mechanical spectroscopy shows …

Fundamental links between shear transformation, β relaxation, and string-like motion in metallic glasses

ZY Zhou, Y Sun, L Gao, YJ Wang, HB Yu - Acta Materialia, 2023 - Elsevier
Plastic deformation and relaxation dynamics are two major topics in glass physics.
Secondary (β) relaxation has been assumed to be a relevant plastic mechanism in …

On the kinetics of structural evolution in metallic glasses

SY Liang, F Zhu, YJ Wang, E Pineda, T Wada… - International Journal of …, 2024 - Elsevier
The classic phenomenological models fail to describe the physical landscape of creep
deformation for amorphous solids. In this paper, creep behavior of typical metallic glasses …

The strongest size in gradient nanograined metals

P Cao - Nano Letters, 2020 - ACS Publications
Conventional polycrystalline metals become stronger with decreasing grain size, yet
softening starts to take over at the nanometer regime, giving rise to the strongest size at …

A mean-field shear transformation zone theory for amorphous polymers

J Lin, J Qian, Y **e, J Wang, R **ao - International Journal of Plasticity, 2023 - Elsevier
The complex nonlinear constitutive behavior of amorphous polymers has been extensively
investigated in numerous experiments, displaying a strong dependence on the thermal …

[HTML][HTML] Mechancial properties of amorphous alloys: In the framework of the microstructure heterogeneity

Q Jichao, Z Langting, T Yu, LYU Guojian, HAO Qi… - 力学进展, 2022 - lxjz.cstam.org.cn
The intrinsic structural heterogeneities of amorphous alloys are closely related to the
thermodynamics and dynamical behavior, such as relaxation/crystallization, glass transition …

Potential energy landscape activations governing plastic flows in glass rheology

P Cao, MP Short, S Yip - Proceedings of the National …, 2019 - National Acad Sciences
While glasses are ubiquitous in natural and manufactured materials, the atomic-level
mechanisms governing their deformation and how these mechanisms relate to rheological …

Emergent fractal energy landscape as the origin of stress-accelerated dynamics in amorphous solids

C Liu, Y Fan - Physical Review Letters, 2021 - APS
The ageing dynamics in a multiplicity of metastable glasses are investigated at various
thermomechanical conditions. By using data analytics to deconvolute the integral effects of …