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 …

Pharmacophore-based models for therapeutic drugs against phosphorylated tau in Alzheimer's disease

JA Pradeepkiran, AP Reddy, PH Reddy - Drug Discovery Today, 2019 - Elsevier
Highlights•Tau plays an important part in the formation of axonal microtubules.•
Phosphorylated tau (P-tau) plays an aberrant part in causing Alzheimer's disease.•P-tau is a …

An evolutionary roadmap to the microtubule-associated protein MAP Tau

F Sündermann, MP Fernandez, RO Morgan - BMC genomics, 2016 - Springer
Background The microtubule associated protein Tau (MAPT) promotes assembly and
interaction of microtubules with the cytoskeleton, impinging on axonal transport and synaptic …

Investigation of the structure of full-length tau proteins with coarse-grained and all-atom molecular dynamics simulations

X He, VH Man, J Gao, J Wang - ACS chemical neuroscience, 2022 - ACS Publications
Tau proteins not only have many important biological functions but also are associated with
several neurodegenerative diseases, such as Parkinson's disease and Alzheimer's disease …

Evolutionary perspective of Big tau structure: 4a exon variants of MAPT

I Fischer - Frontiers in Molecular Neuroscience, 2022 - frontiersin.org
The MAPT gene encoding the microtubule-associated protein tau can generate multiple
isoforms by alternative splicing giving rise to proteins which are differentially expressed in …

Impact of hydration and temperature history on the structure and dynamics of lignin

D Vural, C Gainaru, H O'Neill, Y Pu, MD Smith… - Green …, 2018 - pubs.rsc.org
The full utilization of plant biomass for the production of energy and novel materials often
involves high temperature treatment. Examples include melt spinning of lignin for …

An experimentally representative in-silico protocol for dynamical studies of lyophilised and weakly hydrated amorphous proteins

E Bassotti, S Gabrielli, G Paradossi, E Chiessi… - Communications …, 2024 - nature.com
Abstract Characterization of biopolymers in both dry and weakly hydrated amorphous states
has implications for the pharmaceutical industry since it provides understanding of the effect …

Recent computational approaches on mechanical behavior of axonal cytoskeletal components of neuron: A Brief Review

MI Khan, F Hasan, KAHA Mahmud, A Adnan - Multiscale Science and …, 2020 - Springer
Axonal cytoskeletal components of neuron have been studied and modeled by using
different approaches. The axonal cytoskeleton comprises of microtubules (MTs), which …

Observation of the global dynamic collectivity of a hydration shell around apomyoglobin

Y Qin, L Zhang, L Wang, D Zhong - The Journal of Physical …, 2017 - ACS Publications
Protein surface hydration is critical to the protein's structural properties and biological
activities. However, it is still unknown whether the hydration shell is intrinsically connected …

Site-specific water dynamics in the first hydration layer of an anti-freeze glyco-protein: A simulation study

T Jin, F Long, Q Zhang, W Zhuang - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
Antifreeze glycoproteins (AFGPs) inhibit ice recrystallization by a mechanism remaining
largely elusive. The dynamics of AFGPs' hydration water and its involvement in the …