Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation† †Electronic supplementary information (ESI) available: Additional simulation settings, results and snapshots. See DOI: 10.1039/c6sc04978h Click here for additional data file.

Molecular Dynamics Simulations of the Permeation of Bisphenol A and Pore Formation in a Lipid Membrane

Bisphenol A (BPA) is particularly considered as one of the most suspicious endocrine disruptors. Exposure to BPA may bring about possible human toxicities, such as cancerous tumors, birth defects and neoteny. One of the key issues to understand its toxicities is how BPA enters cells. In this paper, we perform molecular dynamics simulations to explore the interactions between BPA and a phospholi...

Microwave Assisted Synthesis of Nano Zeolite Seed for Synthesis Membrane and Investigation of its Permeation Properties for H2 Separation

MFI-type zeolite membranes (ZSM-5) were prepared on α-alumina tubular supports and tested for separation of H2/CO mixtures. The effect of pressure and temperature on H2 and CO flows and selectivity was investigated. The best results in this work were obtained with a ZSM-5 membrane prepared over a porous α-alumina tube seeded with zeolite nanocrystals synthesized with m...

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...

solution of security constrained unit commitment problem by a new multi-objective optimization method

چکیده-پخش بار بهینه به عنوان یکی از ابزار زیر بنایی برای تحلیل سیستم های قدرت پیچیده ،برای مدت طولانی مورد بررسی قرار گرفته است.پخش بار بهینه توابع هدف یک سیستم قدرت از جمله تابع هزینه سوخت ،آلودگی ،تلفات را بهینه می کند،و هم زمان قیود سیستم قدرت را نیز برآورده می کند.در کلی ترین حالتopf یک مساله بهینه سازی غیر خطی ،غیر محدب،مقیاس بزرگ،و ایستا می باشد که می تواند شامل متغیرهای کنترلی پیوسته و گ...