Literature DB >> 22531215

DelPhi web server v2: incorporating atomic-style geometrical figures into the computational protocol.

Nicholas Smith1, Shawn Witham, Subhra Sarkar, Jie Zhang, Lin Li, Chuan Li, Emil Alexov.   

Abstract

UNLABELLED: A new edition of the DelPhi web server, DelPhi web server v2, is released to include atomic presentation of geometrical figures. These geometrical objects can be used to model nano-size objects together with real biological macromolecules. The position and size of the object can be manipulated by the user in real time until desired results are achieved. The server fixes structural defects, adds hydrogen atoms and calculates electrostatic energies and the corresponding electrostatic potential and ionic distributions.
AVAILABILITY AND IMPLEMENTATION: The web server follows a client-server architecture built on PHP and HTML and utilizes DelPhi software. The computation is carried out on supercomputer cluster and results are given back to the user via http protocol, including the ability to visualize the structure and corresponding electrostatic potential via Jmol implementation. The DelPhi web server is available from http://compbio.clemson.edu/delphi_webserver.

Entities:  

Mesh:

Year:  2012        PMID: 22531215      PMCID: PMC3371833          DOI: 10.1093/bioinformatics/bts200

Source DB:  PubMed          Journal:  Bioinformatics        ISSN: 1367-4803            Impact factor:   6.937


  10 in total

1.  Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects.

Authors:  Walter Rocchia; Sundaram Sridharan; Anthony Nicholls; Emil Alexov; Alessandro Chiabrera; Barry Honig
Journal:  J Comput Chem       Date:  2002-01-15       Impact factor: 3.376

2.  Numerical calculations of the pH of maximal protein stability. The effect of the sequence composition and three-dimensional structure.

Authors:  Emil Alexov
Journal:  Eur J Biochem       Date:  2004-01

Review 3.  Electrostatic interactions.

Authors:  Nathan A Baker; J Andrew McCammon
Journal:  Methods Biochem Anal       Date:  2003

4.  DelPhi Web Server: A comprehensive online suite for electrostatic calculations of biological macromolecules and their complexes.

Authors:  Subhra Sarkar; Shawn Witham; Jie Zhang; Maxim Zhenirovskyy; Walter Rocchia; Emil Alexov
Journal:  Commun Comput Phys       Date:  2013-01       Impact factor: 3.246

Review 5.  Progress in the prediction of pKa values in proteins.

Authors:  Emil Alexov; Ernest L Mehler; Nathan Baker; António M Baptista; Yong Huang; Francesca Milletti; Jens Erik Nielsen; Damien Farrell; Tommy Carstensen; Mats H M Olsson; Jana K Shen; Jim Warwicker; Sarah Williams; J Michael Word
Journal:  Proteins       Date:  2011-10-15

6.  Calculation of pKas in RNA: on the structural origins and functional roles of protonated nucleotides.

Authors:  Christopher L Tang; Emil Alexov; Anna Marie Pyle; Barry Honig
Journal:  J Mol Biol       Date:  2006-12-06       Impact factor: 5.469

7.  The crystal structure of human chloride intracellular channel protein 2: a disulfide bond with functional implications.

Authors:  Wei Mi; Yu-He Liang; Lanfen Li; Xiao-Dong Su
Journal:  Proteins       Date:  2008-04

8.  Web servers and services for electrostatics calculations with APBS and PDB2PQR.

Authors:  Samir Unni; Yong Huang; Robert M Hanson; Malcolm Tobias; Sriram Krishnan; Wilfred W Li; Jens E Nielsen; Nathan A Baker
Journal:  J Comput Chem       Date:  2011-02-01       Impact factor: 3.376

9.  Salt contribution to RNA tertiary structure folding stability.

Authors:  Zhi-Jie Tan; Shi-Jie Chen
Journal:  Biophys J       Date:  2011-07-06       Impact factor: 4.033

10.  On the electrostatic component of protein-protein binding free energy.

Authors:  Kemper Talley; Carmen Ng; Michael Shoppell; Petras Kundrotas; Emil Alexov
Journal:  PMC Biophys       Date:  2008-11-05
  10 in total
  18 in total

1.  Continuous development of schemes for parallel computing of the electrostatics in biological systems: implementation in DelPhi.

Authors:  Chuan Li; Marharyta Petukh; Lin Li; Emil Alexov
Journal:  J Comput Chem       Date:  2013-06-04       Impact factor: 3.376

2.  Three-dimensional structure of RBcel1, a metagenome-derived psychrotolerant family GH5 endoglucanase.

Authors:  Maud Delsaute; Renaud Berlemont; Dominique Dehareng; Dany Van Elder; Moreno Galleni; Cédric Bauvois
Journal:  Acta Crystallogr Sect F Struct Biol Cryst Commun       Date:  2013-07-26

Review 3.  Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.

Authors:  Fernando Luís Barroso daSilva; Luis Gustavo Dias
Journal:  Biophys Rev       Date:  2017-09-18

4.  Charge Shielding Prevents Aggregation of Supercharged GFP Variants at High Protein Concentration.

Authors:  Joshua R Laber; Barton J Dear; Matheus L Martins; Devin E Jackson; Andrea DiVenere; Jimmy D Gollihar; Andrew D Ellington; Thomas M Truskett; Keith P Johnston; Jennifer A Maynard
Journal:  Mol Pharm       Date:  2017-09-18       Impact factor: 4.939

5.  On the electrostatic properties of homodimeric proteins.

Authors:  Brandon Campbell; Marharyta Petukh; Emil Alexov; Chuan Li
Journal:  J Theor Comput Chem       Date:  2014       Impact factor: 0.939

6.  Structure-function studies on non-synonymous SNPs of chemokine receptor gene implicated in cardiovascular disease: a computational approach.

Authors:  A Sai Ramesh; Rao Sethumadhavan; Padma Thiagarajan
Journal:  Protein J       Date:  2013-12       Impact factor: 2.371

7.  Progress in developing Poisson-Boltzmann equation solvers.

Authors:  Chuan Li; Lin Li; Marharyta Petukh; Emil Alexov
Journal:  Mol Based Math Biol       Date:  2013-03-01

8.  Cross-linking mass spectrometry reveals the structural topology of peripheral NuRD subunits relative to the core complex.

Authors:  Cornelia G Spruijt; Cathrin Gräwe; Simone C Kleinendorst; Marijke P A Baltissen; Michiel Vermeulen
Journal:  FEBS J       Date:  2020-12-14       Impact factor: 5.542

9.  Structure of the Streptococcus pyogenes NAD+ Glycohydrolase Translocation Domain and Its Essential Role in Toxin Binding to Oropharyngeal Keratinocytes.

Authors:  Jorge J Velarde; Alessandro Piai; Ian J Lichtenstein; Nicola N Lynskey; James J Chou; Michael R Wessels
Journal:  J Bacteriol       Date:  2021-10-25       Impact factor: 3.476

10.  Protein Nano-Object Integrator (ProNOI) for generating atomic style objects for molecular modeling.

Authors:  Nicholas Smith; Brandon Campbell; Lin Li; Chuan Li; Emil Alexov
Journal:  BMC Struct Biol       Date:  2012-12-05
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