Current updates on computer aided protein modeling and designing
Determination of the three dimensional (3D) structure of a protein can provide important
details about its biological functions and mechanism of action. However, despite their …
details about its biological functions and mechanism of action. However, despite their …
Molecular dynamics simulation of protein and protein–ligand complexes
Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …
that are linked to their biological functions. Though some of the structural heterogeneity can …
Ribosome Assembly Factors Prevent Premature Translation Initiation by 40S Assembly Intermediates
Ribosome assembly in eukaryotes requires approximately 200 essential assembly factors
(AFs) and occurs through ordered events that initiate in the nucleolus and culminate in the …
(AFs) and occurs through ordered events that initiate in the nucleolus and culminate in the …
On the truncation of long-range electrostatic interactions in DNA
J Norberg, L Nilsson - Biophysical journal, 2000 - cell.com
Long-range interactions are known to play an important role in highly polar biomolecules
like DNA. In molecular dynamics simulations of nucleic acids and proteins, an accurate …
like DNA. In molecular dynamics simulations of nucleic acids and proteins, an accurate …
Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies
Recent studies revealed the role of lipase in the pathogenicity of Malassezia restricta in
dandruff and seborrheic dermatitis (D/SD). The lipase from M. restricta (Mrlip1) is considered …
dandruff and seborrheic dermatitis (D/SD). The lipase from M. restricta (Mrlip1) is considered …
Investigation of molecular mechanism of recognition between citral and MARK4: A newer therapeutic approach to attenuate cancer cell progression
Microtubule affinity regulating kinase 4 (MARK4) is a member of AMP-activated protein
kinase, found to be involved in apoptosis, inflammation and many other regulatory …
kinase, found to be involved in apoptosis, inflammation and many other regulatory …
Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies
N-formyl pyrazoline derivatives (3a–3l) were designed and synthesized via Michael addition
reaction through cyclization of chalcones with hydrazine hydrate in presence of formic acid …
reaction through cyclization of chalcones with hydrazine hydrate in presence of formic acid …
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
Abstract The enzyme Phosphodiesterase 10A (PDE10A) plays a regulatory role in the
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
cAMP/protein kinase A (PKA) signaling pathway by means of hydrolyzing cAMP and cGMP …
Structure and dynamics of liquid water with different long‐range interaction truncation and temperature control methods in molecular dynamics simulations
P Mark, L Nilsson - Journal of computational chemistry, 2002 - Wiley Online Library
We have used molecular dynamics simulations to study the physical properties of modified
TIP3P water model included in the CHARMM program, using four different methods—the …
TIP3P water model included in the CHARMM program, using four different methods—the …
In Silico Studies on Psilocybin Drug Derivatives Against SARS-CoV-2 and Cytokine Storm of Human Interleukin-6 Receptor
Various metabolites identified with therapeutic mushrooms have been found from different
sources and are known to have antibacterial, antiviral, and anticancer properties. Over …
sources and are known to have antibacterial, antiviral, and anticancer properties. Over …