Mechanistic understanding from molecular dynamics simulation in pharmaceutical research 1: drug delivery
In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …
as a design tool in drug delivery. We cover both the pharmaceutical and computational …
Molecular simulations in drug delivery: Opportunities and challenges
RS Katiyar, PK Jha - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Molecular simulations are promising tools for in silico design of drug delivery formulations,
as they provide a prediction of formulation properties prior to synthesis thus minimizing the …
as they provide a prediction of formulation properties prior to synthesis thus minimizing the …
Molecular dynamics simulation in drug discovery: opportunities and challenges
R Shukla, T Tripathi - Innovations and implementations of computer aided …, 2021 - Springer
Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
The future of molecular dynamics simulations in drug discovery
DW Borhani, DE Shaw - Journal of computer-aided molecular design, 2012 - Springer
Molecular dynamics simulations can now track rapid processes—those occurring in less
than about a millisecond—at atomic resolution for many biologically relevant systems. These …
than about a millisecond—at atomic resolution for many biologically relevant systems. These …
[HTML][HTML] Simulation-based approaches for drug delivery systems: navigating advancements, opportunities, and challenges
I Salahshoori, M Golriz, MAL Nobre, S Mahdavi… - Journal of Molecular …, 2023 - Elsevier
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …
targeted and effective administration. However, the intricate interplay between drug …
Molecular dynamics simulations and novel drug discovery
X Liu, D Shi, S Zhou, H Liu, H Liu… - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …
structural information on biomacromolecules but also a wealth of energetic information …
Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …
context of the role that the lipid membrane can play in drug action, ie, the interaction …
Current tools and methods in molecular dynamics (MD) simulations for drug design
M Hernández-Rodríguez… - Current medicinal …, 2016 - ingentaconnect.com
Molecular Dynamics (MD) simulations is a computational method that employs Newton's
laws to evaluate the motions of water, ions, small molecules, and macromolecules or more …
laws to evaluate the motions of water, ions, small molecules, and macromolecules or more …
Applications of molecular dynamics simulations in drug discovery
S AlRawashdeh, KH Barakat - Computational Drug Discovery and Design, 2023 - Springer
In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …
to be very useful. This chapter provides an overview of the current applications of MD …
Molecular dynamics simulations: from structure function relationships to drug discovery
Molecular dynamics (MD) simulation is an emerging in silico technique with potential
applications in diverse areas of pharmacology. Over the past three decades MD has evolved …
applications in diverse areas of pharmacology. Over the past three decades MD has evolved …
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