Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
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 …
[HTML][HTML] Scalable molecular dynamics on CPU and GPU architectures with NAMD
NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …
resources to explore the time-dependent dynamics of molecular systems. We use this …
Airborne transmission of COVID-19: aerosol dispersion, lung deposition, and virus-receptor interactions
Coronavirus disease 2019 (COVID-19), due to infection by the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), is now causing a global pandemic. Aerosol …
syndrome coronavirus 2 (SARS-CoV-2), is now causing a global pandemic. Aerosol …
Laboratory testing methods for novel severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2)
RJ D'Cruz, AW Currier, VB Sampson - Frontiers in cell and …, 2020 - frontiersin.org
Following the first reports of coronavirus disease-19 (COVID-19) by China to the World
Health Organization (WHO) on 31st December 2019, more than 4,302,774 novel severe …
Health Organization (WHO) on 31st December 2019, more than 4,302,774 novel severe …
Biomolecular modeling thrives in the age of technology
T Schlick, S Portillo-Ledesma - Nature computational science, 2021 - nature.com
The biomolecular modeling field has flourished since its early days in the 1970s due to the
rapid adaptation and tailoring of state-of-the-art technology. The resulting dramatic increase …
rapid adaptation and tailoring of state-of-the-art technology. The resulting dramatic increase …
Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities
Influenza virus has resurfaced recently from inactivity during the early stages of the COVID-
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
Backmap** triangulated surfaces to coarse-grained membrane models
Many biological processes involve large-scale changes in membrane shape. Computer
simulations of these processes are challenging since they occur across a wide range of …
simulations of these processes are challenging since they occur across a wide range of …
Accelerators for classical molecular dynamics simulations of biomolecules
Atomistic Molecular Dynamics (MD) simulations provide researchers the ability to model
biomolecular structures such as proteins and their interactions with drug-like small …
biomolecular structures such as proteins and their interactions with drug-like small …