Molecular dynamics simulations in drug discovery and pharmaceutical development
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 …
development process. In this review, we give a broad overview of the current application …
Polarizable force fields for biomolecular simulations: Recent advances and applications
Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics,
including electronic polarization. Due to recent advances in physical models, simulation …
including electronic polarization. Due to recent advances in physical models, simulation …
Tinker 8: software tools for molecular design
The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
Predicting binding free energies: frontiers and benchmarks
Binding free energy calculations based on molecular simulations provide predicted affinities
for biomolecular complexes. These calculations begin with a detailed description of a …
for biomolecular complexes. These calculations begin with a detailed description of a …
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
AMOEBA polarizable atomic multipole force field for nucleic acids
The AMOEBA polarizable atomic multipole force field for nucleic acids is presented. Valence
and electrostatic parameters were determined from high-level quantum mechanical data …
and electrostatic parameters were determined from high-level quantum mechanical data …
In silico ADME/T modelling for rational drug design
Y Wang, J Xing, Y Xu, N Zhou, J Peng… - Quarterly reviews of …, 2015 - cambridge.org
In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …
toxicity (T) modelling as a tool for rational drug design has received considerable attention …
[HTML][HTML] Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and …
CAS Bergström, P Larsson - International journal of pharmaceutics, 2018 - Elsevier
In this review we will discuss recent advances in computational prediction of solubility in
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …
water-based solvents. Our focus is set on recent advances in predictions of biorelevant …
Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database
G Duarte Ramos Matos, DY Kyu… - Journal of Chemical & …, 2017 - ACS Publications
Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we …
providing a valuable test of the energy functions underlying these simulations. Here we …
[HTML][HTML] Computational prediction of formulation strategies for beyond-rule-of-5 compounds
The physicochemical properties of some contemporary drug candidates are moving towards
higher molecular weight, and coincidentally also higher lipophilicity in the quest for …
higher molecular weight, and coincidentally also higher lipophilicity in the quest for …