Review of Pt-based bimetallic catalysis: from model surfaces to supported catalysts
The field of heterogeneous catalysis, specifically catalysis on bimetallic alloys, has seen
many advances over the past few decades. Bimetallic catalysts, which often show electronic …
many advances over the past few decades. Bimetallic catalysts, which often show electronic …
Magnetic properties and energy-mapping analysis
The magnetic energy levels of a given magnetic solid are closely packed in energy because
the interactions between magnetic ions are weak. Thus, in describing its magnetic …
the interactions between magnetic ions are weak. Thus, in describing its magnetic …
Omicron: a heavily mutated SARS-CoV-2 variant exhibits stronger binding to ACE2 and potently escapes approved COVID-19 therapeutic antibodies
The new SARS-CoV-2 variant of concern “Omicron” was recently spotted in South Africa and
spread quickly around the world due to its enhanced transmissibility. The variant became …
spread quickly around the world due to its enhanced transmissibility. The variant became …
Classical electrostatics for biomolecular simulations
Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …
potential-energy functions to model molecular systems at the atomic level. In this …
In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential …
With an alarming increase in the number of cancer patients and a variety of tumors, it is high
time for intensive investigation on more efficient and potent anti-tumor agents. Though …
time for intensive investigation on more efficient and potent anti-tumor agents. Though …
Optimization of parameters for molecular dynamics simulation using smooth particle‐mesh Ewald in GROMACS 4.5
MJ Abraham, JE Gready - Journal of computational chemistry, 2011 - Wiley Online Library
Based on our critique of requirements for performing an efficient molecular dynamics
simulation with the particle‐mesh Ewald (PME) implementation in GROMACS 4.5, we …
simulation with the particle‐mesh Ewald (PME) implementation in GROMACS 4.5, we …
[HTML][HTML] Mutations in the SARS-CoV-2 spike RBD are responsible for stronger ACE2 binding and poor anti-SARS-CoV mAbs cross-neutralization
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes coronavirus
disease 2019 (COVID-19), is a novel beta coronavirus. SARS-CoV-2 uses spike …
disease 2019 (COVID-19), is a novel beta coronavirus. SARS-CoV-2 uses spike …
Evaluation of flavonoids as 2019-nCoV cell entry inhibitor through molecular docking and pharmacological analysis
Abstract The outbreak of Coronavirus Disease 2019 (COVID-19) has been declared as a
Public Health Emergency of International Concern (PHEIC) by the World Health …
Public Health Emergency of International Concern (PHEIC) by the World Health …
Antifungal drug repurposing
JH Kim, LW Cheng, KL Chan, CC Tam, N Mahoney… - Antibiotics, 2020 - mdpi.com
Control of fungal pathogens is increasingly problematic due to the limited number of
effective drugs available for antifungal therapy. Conventional antifungal drugs could also …
effective drugs available for antifungal therapy. Conventional antifungal drugs could also …
Exploration of novel human tyrosinase inhibitors by molecular modeling, docking and simulation studies
Research studies on human tyrosinase inhibitors and exploration for better cytotoxic agents
remain an important line in drug discovery and development at the present time. Recently …
remain an important line in drug discovery and development at the present time. Recently …