Capturing Large-Scale Conformational Dynamics of P-Glycoprotein by MD Simulations
نویسندگان
چکیده
منابع مشابه
Large scale MD simulations of nucleation
We present preliminary results from large scale molecular dynamics (MD) simulations of homogenous vapor to liquid nucleation. The simulations contain between one and eight billion LennardJones atoms and were run for up to 56 million time-steps. The large particle numbers (over 104 times larger than previous simulations, see e.g. [2]) have several advantages: i) Resolving and quantifying nucleat...
متن کاملSWARM-MD: Searching Conformational Space by Cooperative Molecular Dynamics
A simulation algorithm is introduced, which uses a swarm of molecules to explore conformational space. The method uses multiple, different starting conformations and propagates them in time by integration of Newton’s equation of motion. In contrast to conventional molecular dynamics simulation of a set of independent molecules, in this method each molecule of the swarm is in addition subject to...
متن کاملConformational changes of P-glycoprotein by nucleotide binding.
P-glycoprotein (Pgp) is a membrane protein that transports chemotherapeutic drugs, causing multidrug resistance in human cancer cells. Pgp is a member of the ATP-binding cassette superfamily and functions as a transport ATPase. It has been suggested that the conformation of Pgp changes in the catalytic cycle. In this study, we tested this hypothesis by using limited proteolysis as a tool to det...
متن کاملMyoglobin-CO conformational substate dynamics: 2D vibrational echoes and MD simulations.
Two-dimensional (2D) infrared vibrational echoes were performed on horse heart carbonmonoxymyoglobin (MbCO) in water over a range of temperatures. The A(1) and A(3) conformational substates of MbCO are found to have different dephasing rates with different temperature dependences. A frequency-frequency correlation function derived from molecular dynamics simulations on MbCO at 298 K is used to ...
متن کاملP-glycoprotein function involves conformational transitions detectable by differential immunoreactivity.
The MDR1 P-glycoprotein (Pgp), a member of the ATP-binding cassette family of transporters, is a transmembrane ATPase efflux pump for various lipophilic compounds, including many anti-cancer drugs. mAb UIC2, reactive with the extracellular moiety of Pgp, inhibits Pgp-mediated efflux. UIC2 reactivity with Pgp was increased by the addition of several Pgp-transported compounds or ATP-depleting age...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2011
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2010.12.1563