Objectives: This retrospective case series examined 162 athletes who underwent ulnar collateral ligament (UCL) reconstruction (UCLR) from 2015-2018. All cases were by a single surgeon at high volume center using the Docking Plus Technique. We previously reported outcomes in 324 2005-2014 with 88% of patients reporting Conway score good or excellent. The purpose this study was to determine if un...

We propose a new methodology for "soft'' docking unbound protein molecules (reported at the isolated state). The methodology is characterized by its simplicity and easiness of embedment in any rigid body docking process based on point complementarity. It is oriented to allow limited free but not unrealistic interpenetration of the side chains of protein surface amino acid residues. The central ...

Cheminformatic methods, such as Virtual Screening, constitute a vital part of modern drug design process. This technique enables not only viable prediction of physicochemical properties of the molecules, but also effective database mining, being particularly useful tool in search for ligands of desired activity. Successful performance in case of single target drugs, implies a potential to exten...

A new software package, PRODOCK, for protein modeling and flexible docking is presented. The protein system is described in internal coordinates with an arbitrary level of flexiblity for the proteins or ligands. The protein is represented by an all-atom model with the ECEPPr3 or AMBER IV force field, depending on whether the ligand is a peptidic molecule or not. PRODOCK is based on a new residu...

Molecular docking is a simulation technique that aims to predict the binding pose between a ligand and a receptor. The resulting multidimensional continuous optimization problem is practically unsolvable in an exact way. One possible approach is the combination of an optimization algorithm and an objective function that describes the interaction. The software ParaDockS is designed to hold diffe...

BACKGROUND The characterization of protein-peptide interactions is a challenge for computational molecular docking. Protein-peptide docking tools face at least two major difficulties: (1) efficient sampling of large-scale conformational changes induced by binding and (2) selection of the best models from a large set of predicted structures. In this paper, we merge an efficient sampling techniqu...

Paramagnetic NMR is a useful technique to study proteins and protein complexes and the use of paramagnetic relaxation enhancement (PRE) for this purpose has become wide-spread. PREs are commonly generated using paramagnetic spin labels (SLs) that contain an unpaired electron in the form of a nitroxide radical, with 1-oxyl-2,2,5,5-tetramethyl-2,5-dihydropyrrol-3-ylmethyl methane thiosulfonate (M...

Protein-RNA interactions play important roles in many biological processes. Given the high cost and technique difficulties in experimental methods, computationally predicting the binding complexes from individual protein and RNA structures is pressingly needed, in which a reliable scoring function is one of the critical components. Here, we have developed a knowledge-based scoring function, ref...

objective(s):in recent years, the chemistry of tetrazolo[5',1':2,3][1,3,4]thiadiazepino [7,6-b]quinolines have received considerable attention owing to their synthetic and effective biological importance which exhibits a wide variety of biological activity. as the inhibitor of aldose reductase, the aforementioned compounds may have implication in preventing complications of diabetes. ...