Coarse-grained force field: general folding theory
We review the coarse-grained UNited RESidue (UNRES) force field for the simulations of
protein structure and dynamics, which is being developed in our laboratory over the last …
protein structure and dynamics, which is being developed in our laboratory over the last …
Recent advances in transferable coarse-grained modeling of proteins
P Kar, M Feig - Advances in protein chemistry and structural biology, 2014 - Elsevier
Computer simulations are indispensable tools for studying the structure and dynamics of
biological macromolecules. Biochemical processes occur on different scales of length and …
biological macromolecules. Biochemical processes occur on different scales of length and …
Development of multi-epitope vaccines against the monkeypox virus based on envelope proteins using immunoinformatics approaches
C Tan, F Zhu, P Pan, A Wu, C Li - Frontiers in Immunology, 2023 - frontiersin.org
Background Since May 2022, cases of monkeypox, a zoonotic disease caused by the
monkeypox virus (MPXV), have been increasingly reported worldwide. There are, however …
monkeypox virus (MPXV), have been increasingly reported worldwide. There are, however …
Structural and dynamic characterizations highlight the deleterious role of SULT1A1 R213H polymorphism in substrate binding
Sulfotransferase 1A1 (SULT1A1) is responsible for catalyzing various types of endogenous
and exogenous compounds. Accumulating data indicates that the polymorphism rs9282861 …
and exogenous compounds. Accumulating data indicates that the polymorphism rs9282861 …
Remdesivir and ledipasvir among the FDA-approved antiviral drugs have potential to inhibit SARS-CoV-2 replication
The rapid spread of the virus, the surge in the number of deaths, and the unavailability of
specific SARS-CoV-2 drugs thus far necessitate the identification of drugs with anti-COVID …
specific SARS-CoV-2 drugs thus far necessitate the identification of drugs with anti-COVID …
Immunoinformatics approach to design novel subunit vaccine against the Epstein-Barr virus
Epstein-Barr virus (EBV) is a lymphotropic virus responsible for numerous epithelial and
lymphoid cell malignancies, including gastric carcinoma, Hodgkin's lymphoma …
lymphoid cell malignancies, including gastric carcinoma, Hodgkin's lymphoma …
Molecular dynamics simulations of wild type and mutants of SAPAP in complexed with Shank3
L Piao, Z Chen, Q Li, R Liu, W Song, R Kong… - International journal of …, 2019 - mdpi.com
Specific interactions between scaffold protein SH3 and multiple ankyrin repeat domains
protein 3 (Shank3) and synapse-associated protein 90/postsynaptic density-95–associated …
protein 3 (Shank3) and synapse-associated protein 90/postsynaptic density-95–associated …
Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field
Coarse-grained molecular dynamics simulations offer a dramatic extension of the time-scale
of simulations compared to all-atom approaches. In this article, we describe the use of the …
of simulations compared to all-atom approaches. In this article, we describe the use of the …
Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand-and structure-based virtual screening, in silico ADME, and molecular …
Alzheimer's disease (AD) is a severe, growing, multifactorial disorder affecting millions of
people worldwide characterized by cognitive decline and neurodegeneration. The …
people worldwide characterized by cognitive decline and neurodegeneration. The …
Structural and dynamical basis of VP35-RBD inhibition by marine fungi compounds to combat marburg virus infection
The Marburg virus (MBV), a deadly pathogen, poses a serious threat to world health due to
the lack of effective treatments, calling for an immediate search for targeted and efficient …
the lack of effective treatments, calling for an immediate search for targeted and efficient …