Recent developments and applications of the MMPBSA method
The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been
widely applied as an efficient and reliable free energy simulation method to model molecular …
widely applied as an efficient and reliable free energy simulation method to model molecular …
Effect of mutation on structure, function and dynamics of receptor binding domain of human SARS-CoV-2 with host cell receptor ACE2: a molecular dynamics …
Recent studies have pointed the role of angiotensin-converting enzyme-II (ACE2) in
mediating the entry of SARS-CoV-2 to the host cell by binding to the receptor-binding …
mediating the entry of SARS-CoV-2 to the host cell by binding to the receptor-binding …
Structural dynamics of Casein Kinase I (CKI) from malarial parasite Plasmodium falciparum (Isolate 3D7): Insights from theoretical modelling and molecular …
The protein kinases (PKs), belonging to serine/threonine kinase (STKs), are important drug
targets for a wide spectrum of diseases in human. Among protein kinases, the Casein …
targets for a wide spectrum of diseases in human. Among protein kinases, the Casein …
Effects of thermal and electric fields on soybean trypsin inhibitor protein: a molecular modelling study
This study uses molecular dynamics (MD) simulations in investigating the unusual stability of
Soybean Trypsin Inhibitor (STI) protein. The effects of temperature and oscillating electric …
Soybean Trypsin Inhibitor (STI) protein. The effects of temperature and oscillating electric …
The potential HLA Class I-restricted epitopes derived from LeIF and TSA of Leishmania donovani evoke anti-leishmania CD8+ T lymphocyte response
To explore new protective measure against visceral leishmaniasis, reverse vaccinology
approach was employed to identify key immunogenic regions which can mediate long-term …
approach was employed to identify key immunogenic regions which can mediate long-term …
Dissection of TALE-dependent gene activation reveals that they induce transcription cooperatively and in both orientations
Plant-pathogenic Xanthomonas bacteria inject transcription activator-like effector proteins
(TALEs) into host cells to specifically induce transcription of plant genes and enhance …
(TALEs) into host cells to specifically induce transcription of plant genes and enhance …
Elucidating the molecular interaction of Zebrafish (Danio rerio) peptidoglycan recognition protein 2 with diaminopimelic acid and lysine type peptidoglycans using in …
AK Rout, S Paramanik, B Dehury… - Journal of …, 2020 - Taylor & Francis
Peptidoglycan recognition proteins (PGRPs) belong to the family of pattern recognition
receptor, represent the major constituent of innate immunity. Although PGRPs are …
receptor, represent the major constituent of innate immunity. Although PGRPs are …
Classical molecular dynamics simulation identifies catechingallate as a promising antiviral polyphenol against MPOX palmitoylated surface protein
Cumulative global prevalence of the emergent monkeypox (MPX) infection in the non-
endemic countries has been professed as a global public health predicament. Lack of …
endemic countries has been professed as a global public health predicament. Lack of …
Generation of dTALEs and libraries of synthetic TALE-activated promoters for engineering of gene regulatory networks in plants
T Schreiber, A Tissier - Plant Gene regulatory networks: Methods and …, 2017 - Springer
Transcription factors with programmable DNA-binding specificity constitute valuable tools for
the design of orthogonal gene regulatory networks for synthetic biology. Transcription …
the design of orthogonal gene regulatory networks for synthetic biology. Transcription …
Novel insights into the molecular interaction of a Panduratin A derivative with the non structural protein (NS3) of dengue serotypes: A molecular dynamics study
Background: The ligand PKP10 having substitution of Cl-at R2 and R3 positions of ring A of
Panduratin A ie,((1R, 2S, 5S)-5-(2, 3-dichlorophenyl)-3-methyl-2-(3-methylbut-2-nyl) …
Panduratin A ie,((1R, 2S, 5S)-5-(2, 3-dichlorophenyl)-3-methyl-2-(3-methylbut-2-nyl) …