Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow us to study the binding process. Haptic-based docking provides an immersive virtual docking environment where the user can interact with and guide the molecules to t...

Interactions of 3,3',4,4'-tetrahydroxybiphenyl (BPT) and three isomeric 3,3",4,4"-tetrahydroxyterphenyls (OTT, MTT, PTT) with Alzheimer’s amyloid-β peptide (Aβ) were studied by molecular dynamics simulation and molecular docking. Structural parameters such as Root-mean-square derivations (RMSD), radial distribution function (RDF), helix percentage and other physical parameters were obtained. Th...

Disposition and transportation of anticancer drugs by human serum albumin (HSA) affects their bioavailability, distribution and elimination. In this study, the interaction of a set of anticancer drugs with HSA was investigated by molecular dynamics and molecular docking simulations. The drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

  Introduction : The innate immune system as the first line of defense against the pathogens recognizes pathogen-associated molecular patterns (PAMPs) by Toll-Like Receptors (TLRs). Interaction of bacterial PAMPs by TLRs results in activation of innate and acquired immunity. FimH adhesin, a minor component of type 1 fimbriae encoded by Uropathogenic Escherichia coli (UPEC) is a PAMP of TLR4 tha...

Wnts are the major ligands responsible for activating Wnt signaling pathway through binding to Frizzled proteins (Fzd) as the receptors. Among these ligands, Wnt2 plays the main role in the tumorigenesis of several human cancers especially colorectal cancer (CRC). Therefore, it can be considered as a potential drug target.The aim of this study was to identify potential drug candidates ...

*Correspondence: Yong-Bo Song, P.O. Box 17; No.103 Wenhua Road, Shenhe District; Shenyang Pharmaceutical University, Shenyang, Liaoning Province 110016, P.R. China.Tel/Fax: +86-24-23986431 E-mail: [email protected].

With the knowledge accumulated from participating the first cross-docking network development, this paper summarizes the key planning and modeling issues for the crossdocking operations of a large supermarket retail chain in Taiwan. The insights gained from this study can aid large retail chains to better plan their cross-docking operations.

N a g a k u m a r B h a r a t h a m e t a l. N a g a k u m a r B h a r a t h a m , K a v i t h a B h a r a t h a m ,

A computational laboratory is a “place” where we can: ask a question about an organization and its processes, build a computational experiment, design and conduct an experiment, and answer or comment on the question. The questions can be: what is, what might be, and what should be. Validation is a fundamental concern in science; the validity of a laboratory and model depends upon the question b...

Regulation of the direction of flagellar rotation is central to the mechanism of bacterial chemotaxis. The transitions between counterclockwise and clockwise rotation are controlled by a "switch complex" composed of three proteins (FliG, FliM, and FliN) and located at the base of the flagellar motor. The mechanism of function of the switch is unknown. Here we demonstrate that the diffusible clo...