Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
COVID-19 endocrinopathy with hindsight from SARS
N Kothandaraman, A Rengaraj, B Xue… - American Journal …, 2021 - journals.physiology.org
The current COVID-19 pandemic is probably the worst the world has ever faced since the
start of the new millennium. Although the respiratory system is the most prominent target of …
start of the new millennium. Although the respiratory system is the most prominent target of …
gmx_MMPBSA: a new tool to perform end-state free energy calculations with GROMACS
MS Valdés-Tresanco… - Journal of chemical …, 2021 - ACS Publications
Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …
most popular methods to estimate binding free energies. This method has been proven to …
Omicron (BA. 1) and sub‐variants (BA. 1.1, BA. 2, and BA. 3) of SARS‐CoV‐2 spike infectivity and pathogenicity: A comparative sequence and structural‐based …
S Kumar, K Karuppanan… - Journal of medical …, 2022 - Wiley Online Library
The Omicron variant of the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2)
has now spread throughout the world. We used computational tools to assess the spike …
has now spread throughout the world. We used computational tools to assess the spike …
De novo design of protein interactions with learned surface fingerprints
Physical interactions between proteins are essential for most biological processes
governing life. However, the molecular determinants of such interactions have been …
governing life. However, the molecular determinants of such interactions have been …
Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor
The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to more than 270 million
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …
ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome
Vaccines derived from chimpanzee adenovirus Y25 (ChAdOx1), human adenovirus type 26
(HAdV-D26), and human adenovirus type 5 (HAdV-C5) are critical in combatting the severe …
(HAdV-D26), and human adenovirus type 5 (HAdV-C5) are critical in combatting the severe …
The SARS-CoV-2 nucleocapsid phosphoprotein forms mutually exclusive condensates with RNA and the membrane-associated M protein
The multifunctional nucleocapsid (N) protein in SARS-CoV-2 binds the~ 30 kb viral RNA
genome to aid its packaging into the 80–90 nm membrane-enveloped virion. The N protein …
genome to aid its packaging into the 80–90 nm membrane-enveloped virion. The N protein …
Tuning charge density of chimeric antigen receptor optimizes tonic signaling and CAR-T cell fitness
J Chen, S Qiu, W Li, K Wang, Y Zhang, H Yang, B Liu… - Cell Research, 2023 - nature.com
Tonic signaling of chimeric antigen receptor (CAR), ie, the spontaneous CAR activation in
the absence of tumor antigen stimulation, is considered to be a pivotal event controlling CAR …
the absence of tumor antigen stimulation, is considered to be a pivotal event controlling CAR …
Structures of a phycobilisome in light-harvesting and photoprotected states
Phycobilisome (PBS) structures are elaborate antennae in cyanobacteria and red algae,.
These large protein complexes capture incident sunlight and transfer the energy through a …
These large protein complexes capture incident sunlight and transfer the energy through a …