Correction to “Assessing Molecular Dynamics Simulations with Solvatochromism Modeling”

Modeling Nanocomposites for Molecular Dynamics (md) Simulations

Molecular Dynamics Simulations on Polymeric Nanocomposite Membranes Designed to Deliver Pipobromane Anticancer Drug

Three chitosan (CS), polyethylene glycol (PEG) and polylactic acid (PLA) nanocomposite systems containing SiO2 nanoparticles and water molecules were designed by molecular dynamics (MD) simulations to deliver pipobromane (PIP) anticancer drug in order to discover the most appropriate drug delivery system (DDS) in aqueous medium which was analogous to the human body. The density for the CS matri...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Designing a new tetrapeptide to inhibit the BIR3 domain of the XIAP protein via molecular dynamics simulations

The XIAP protein is a member of apoptosis proteins family. The XIAP protein plays a central role in the inhibition of apoptosis and consists of three Baculoviral IAP Repeat domains. The BIR3 domain binds directly to the N-terminal of caspase-9 and therefore it inhibits apoptosis. N-terminal tetrapeptide region of SMAC protein can bind to BIR3, inhibit it and subsequently induce apoptosis. In th...

Molecular Modeling –mid Simulations- Protein Structure and Dynamics

Introduction Rapid advances in computer technology have led to the development of increasing successful molecular simulations of protein structural dynamics that are intrinsic to biological processes. These simulations have resulted in the development of novel models and methods that increasingly agree with experimental observations; suggest new experiments and insights into biological mechanis...