Synthetic biology and computer-based frameworks for antimicrobial peptide discovery
Antibiotic resistance is one of the greatest challenges of our time. This global health problem
originated from a paucity of truly effective antibiotic classes and an increased incidence of …
originated from a paucity of truly effective antibiotic classes and an increased incidence of …
Computer-aided drug design towards new psychotropic and neurological drugs
Central nervous system (CNS) disorders are a therapeutic area in drug discovery where
demand for new treatments greatly exceeds approved treatment options. This is complicated …
demand for new treatments greatly exceeds approved treatment options. This is complicated …
High-throughput identification and characterization of two-dimensional materials using density functional theory
We introduce a simple criterion to identify two-dimensional (2D) materials based on the
comparison between experimental lattice constants and lattice constants mainly obtained …
comparison between experimental lattice constants and lattice constants mainly obtained …
Alvascience: a new software suite for the QSAR workflow applied to the blood–brain barrier permeability
A Mauri, M Bertola - International Journal of Molecular Sciences, 2022 - mdpi.com
Quantitative structure–activity relationship (QSAR) and quantitative structure–property
relationship (QSPR) are established techniques to relate endpoints to molecular features …
relationship (QSPR) are established techniques to relate endpoints to molecular features …
Elucidating the sorption mechanisms of environmental pollutants using molecular simulation
With the global expansion of industrial activities, the entry of various pollutants into the
environment has remained a serious issue. One of the best ways to remove these pollutants …
environment has remained a serious issue. One of the best ways to remove these pollutants …
Synthetic control of exciton dynamics in bioinspired cofacial porphyrin dimers
Understanding how the complex interplay among excitonic interactions, vibronic couplings,
and reorganization energy determines coherence-enabled transport mechanisms is a grand …
and reorganization energy determines coherence-enabled transport mechanisms is a grand …
Introduction to density functional theory: Calculations by hand on the helium atom
KA Baseden, JW Tye - Journal of chemical education, 2014 - ACS Publications
Density functional theory (DFT) is a type of electronic structure calculation that has rapidly
gained popularity. In this article, we provide a step-by-step demonstration of a DFT …
gained popularity. In this article, we provide a step-by-step demonstration of a DFT …
Chemoinformatics: Achievements and challenges, a personal view
J Gasteiger - Molecules, 2016 - mdpi.com
Chemoinformatics provides computer methods for learning from chemical data and for
modeling tasks a chemist is facing. The field has evolved in the past 50 years and has …
modeling tasks a chemist is facing. The field has evolved in the past 50 years and has …
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of density functional theory: Isolated clusters
As the first component of SPARC (Simulation Package for Ab-initio Real-space
Calculations), we present an accurate and efficient finite-difference formulation and parallel …
Calculations), we present an accurate and efficient finite-difference formulation and parallel …
Hydrogen-bonded thiol undergoes unconventional excited-state intramolecular proton-transfer reactions
The chapter on the thiol-related hydrogen bond (H-bond) and its excited-state intramolecular
proton-transfer (ESIPT) reaction was recently opened where compound 4′-diethylamino-3 …
proton-transfer (ESIPT) reaction was recently opened where compound 4′-diethylamino-3 …