Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
[HTML][HTML] How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided …
G Rossetti, D Mandelli - Current Opinion in Structural Biology, 2024 - Elsevier
Molecular simulations are an essential asset in the first steps of drug design campaigns.
However, the requirement of high-throughput limits applications mainly to qualitative …
However, the requirement of high-throughput limits applications mainly to qualitative …
Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges
C Sandoval-Pauker, S Yin, A Castillo… - ACS ES&T …, 2023 - ACS Publications
The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …
computational chemistry to become an important component of environmental chemistry …
Spike protein mutations and structural insights of pangolin lineage B. 1.1. 25 with implications for viral pathogenicity and ACE2 binding affinity
Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the causative
agent of COVID-19, is constantly evolving, requiring continuous genomic surveillance. In this …
agent of COVID-19, is constantly evolving, requiring continuous genomic surveillance. In this …
[HTML][HTML] Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design
The expansion of the chemical space to tangible libraries containing billions of
synthesizable molecules opens exciting opportunities for drug discovery, but also …
synthesizable molecules opens exciting opportunities for drug discovery, but also …
Applications and Potential of In Silico Approaches for Psychedelic Chemistry
S Karabulut, H Kaur, JW Gauld - Molecules, 2023 - mdpi.com
Molecular-level investigations of the Central Nervous System have been revolutionized by
the development of computational methods, computing power, and capacity advances …
the development of computational methods, computing power, and capacity advances …
Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors
G de Lima Menezes, K Sales Bezerra… - Scientific Reports, 2024 - nature.com
Melatonin receptors MT1 and MT2 are G protein-coupled receptors that mediate the effects
of melatonin, a hormone involved in circadian rhythms and other physiological functions …
of melatonin, a hormone involved in circadian rhythms and other physiological functions …
Advancing molecular modeling and reverse vaccinology in broad-spectrum yellow fever virus vaccine development
OLT da Silva, MK da Silva, JF Rodrigues-Neto… - Scientific Reports, 2024 - nature.com
Yellow fever outbreaks are prevalent, particularly in endemic regions. Given the lack of an
established treatment for this disease, significant attention has been directed toward …
established treatment for this disease, significant attention has been directed toward …
Protein structure and dynamics in the era of integrative structural biology
R Grandori - Frontiers in Biophysics, 2023 - frontiersin.org
Proteins carry out their biological activity as dynamic structures and populate in solution or in
biological membranes structural distributions with different degrees of heterogeneity. The …
biological membranes structural distributions with different degrees of heterogeneity. The …
From Origin to Current Methods: An Overview of Molecular Modeling Applied to Medicinal Chemistry in the Last 30 Years
VN Rocha, CMR Sant'Anna - Journal of the Brazilian Chemical …, 2024 - SciELO Brasil
Molecular modeling soon attracted the attention of Medicinal Chemistry researchers, given
the importance of molecular structure for understanding the mode of action and for …
the importance of molecular structure for understanding the mode of action and for …