e-PROPAINOR (www.math.iitb.ac.in/epropainor/) is a web-server based on extension of PROPAINOR for prediction and computational function elucidation of 3-D structure of proteins. It predicts the C structure of a given protein sequence. Computational efficiency and reliability are key features of its software. Moreover, it also gives an estimate of the RMSD of the predicted structure. For the str...

The size of conformational ensembles required for regular coverage of the conformational space of druglike molecules was examined. Using the conformer generation program Omega, the number of regularly distributed conformers (NRC) of flexible compounds was determined as a function of the root-mean-square deviation (RMSD) resolution of coverage. A regression equation was developed predicting the ...

We present a simulated annealing-based method for the prediction of the tertiary structures of proteins given knowledge of the secondary structure associated with each amino acid in the sequence. The backbone is represented in a detailed fashion whereas the sidechains and pairwise interactions are modeled in a simplified way, following the LINUS model of Srinivasan and Rose. A perceptron-based ...

The effectiveness of comparative modeling approaches for protein structure prediction can be substantially improved by incorporating predicted structural information in the initial sequence-structure alignment. Motivated by the approaches used to align protein structures, this paper focuses on developing machine learning approaches for estimating the RMSD value of a pair of protein fragments. T...

A protocol is presented for the global refinement of homology models of proteins. It combines the advantages of temperature-based replica-exchange molecular dynamics (REMD) for conformational sampling and the use of statistical potentials for model selection. The protocol was tested using 21 models. Of these 14 were models of 10 small proteins for which high-resolution crystal structures were a...

We describe a fast ab initio method for modeling local segments in protein structures. The algorithm is based on a divide and conquer approach and uses a database of precalculated look-up tables, which represent a large set of possible conformations for loop segments of variable length. The target loop is recursively decomposed until the resulting conformations are small enough to be compiled a...

The objective of this study was to investigate the feasibility of using near-infrared reflectance spectroscopy (NIRS) to determine nutrient concentrations in dairy manures. We assayed diverse dairy manures (n = 107), collected from dairy farms in the northeastern United States (CT, MD, NY, PA, and VA) by conventional means and NIRS for total C, total N, NH3-N, moisture, P, K, and pH. Samples we...

While metal or plastic interbody spinal fusion devices are manufactured to appropriate mechanical standards, mechanical properties of commercially prepared structural allograft bone remain relatively unassessed. Robust models predicting compressive load to failure of structural allograft bone based on easily measured variables would be useful. Three hundred twenty seven femoral rings from 34 ca...

We predict protein structure using our recently developed free energy function for describing protein stability, which is focused on solvation thermodynamics. The function is combined with the current most reliable sampling methods, i.e., fragment assembly (FA) and comparative modeling (CM). The prediction is tested using 11 small proteins for which high-resolution crystal structures are availa...

The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first t...