Nanomechanical mapping of soft materials with the atomic force microscope: methods, theory and applications
R Garcia - Chemical Society Reviews, 2020 - pubs.rsc.org
Fast, high-resolution, non-destructive and quantitative characterization methods are needed
to develop materials with tailored properties at the nanoscale or to understand the …
to develop materials with tailored properties at the nanoscale or to understand the …
Understanding virus structure and dynamics through molecular simulations
Viral outbreaks remain a serious threat to human and animal populations and motivate the
continued development of antiviral drugs and vaccines, which in turn benefits from a …
continued development of antiviral drugs and vaccines, which in turn benefits from a …
An effective MM/GBSA protocol for absolute binding free energy calculations: A case study on SARS-CoV-2 spike protein and the human ACE2 receptor
N Forouzesh, N Mishra - Molecules, 2021 - mdpi.com
The binding free energy calculation of protein–ligand complexes is necessary for research
into virus–host interactions and the relevant applications in drug discovery. However, many …
into virus–host interactions and the relevant applications in drug discovery. However, many …
Characterization of structural and energetic differences between conformations of the SARS-CoV-2 spike protein
The novel coronavirus disease 2019 (COVID-19) pandemic has disrupted modern societies
and their economies. The resurgence in COVID-19 cases as part of the second wave is …
and their economies. The resurgence in COVID-19 cases as part of the second wave is …
Electrostatic interactions are the primary determinant of the binding affinity of SARS-CoV-2 spike RBD to ACE2: A computational case study of omicron variants
P Sang, YQ Chen, MT Liu, YT Wang, T Yue… - International Journal of …, 2022 - mdpi.com
To explore the mechanistic origin that determines the binding affinity of SARS-CoV-2 spike
receptor binding domain (RBD) to human angiotensin converting enzyme 2 (ACE2), we …
receptor binding domain (RBD) to human angiotensin converting enzyme 2 (ACE2), we …
Quantitative determination of mechanical stability in the novel coronavirus spike protein
We report on the novel observation about the gain in nanomechanical stability of the SARS-
CoV-2 (CoV2) spike (S) protein in comparison with SARS-CoV from 2002 (CoV1). Our …
CoV-2 (CoV2) spike (S) protein in comparison with SARS-CoV from 2002 (CoV1). Our …
Lactoferrin inhibition of the complex formation between ACE2 receptor and SARS CoV-2 recognition binding domain
The present investigation focuses on the analysis of the interactions among human
lactoferrin (LF), SARS-CoV-2 receptor-binding domain (RBD) and human angiotensin …
lactoferrin (LF), SARS-CoV-2 receptor-binding domain (RBD) and human angiotensin …
Unravelling viral dynamics through molecular dynamics simulations-A brief overview
Viruses are a class of complex and dynamic macromolecular machines that can virtually
infect all known life forms in the biosphere. This remarkable complexity results from a unique …
infect all known life forms in the biosphere. This remarkable complexity results from a unique …
Quantitative electrostatic force tomography for virus capsids in interaction with an approaching nanoscale probe
Electrostatic interactions are crucial for the assembly, disassembly and stability of
proteinaceous viral capsids. Moreover, at the molecular scale, elucidating the organization …
proteinaceous viral capsids. Moreover, at the molecular scale, elucidating the organization …
Calcium inhibits penetration of Alzheimer's Aβ1–42 monomers into the membrane
S Boopathi, R Garduño‐Juárez - Proteins: Structure, Function …, 2022 - Wiley Online Library
Calcium ion regulation plays a crucial role in maintaining neuronal functions such as
neurotransmitter release and synaptic plasticity. Copper (Cu2+) coordination to amyloid‐β …
neurotransmitter release and synaptic plasticity. Copper (Cu2+) coordination to amyloid‐β …