DOCK 6: Combining techniques to model RNA–small molecule complexes

PT Lang, SR Brozell, S Mukherjee, EF Pettersen… - Rna, 2009 - rnajournal.cshlp.org
With an increasing interest in RNA therapeutics and for targeting RNA to treat disease, there
is a need for the tools used in protein-based drug design, particularly DOCKing algorithms …

DR_bind: a web server for predicting DNA-binding residues from the protein structure based on electrostatics, evolution and geometry

YC Chen, JD Wright, C Lim - Nucleic acids research, 2012 - academic.oup.com
DR_bind is a web server that automatically predicts DNA-binding residues, given the
respective protein structure based on (i) electrostatics,(ii) evolution and (iii) geometry. In …

Structural alignment of protein–DNA interfaces: insights into the determinants of binding specificity

TW Siggers, A Silkov, B Honig - Journal of molecular biology, 2005 - Elsevier
A new method is introduced to structurally align interfaces observed in protein–DNA
complexes. The method is based on a procedure that describes the interfacial geometry in …

DNAproDB: an expanded database and web-based tool for structural analysis of DNA–protein complexes

JM Sagendorf, N Markarian, HM Berman… - Nucleic acids …, 2020 - academic.oup.com
Abstract DNAproDB (https://dnaprodb. usc. edu) is a web-based database and structural
analysis tool that offers a combination of data visualization, data processing and search …

Comparison of computational methods to model DNA minor groove binders

HK Srivastava, M Chourasia, D Kumar… - Journal of chemical …, 2011 - ACS Publications
There has been a profound interest in designing small molecules that interact in sequence-
selective fashion with DNA minor grooves. However, most in silico approaches have not …

SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina

M Bugnon, UF Röhrig, M Goullieux… - Nucleic Acids …, 2024 - academic.oup.com
Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …

Dynamic and structural modeling of the specificity in protein–DNA interactions guided by binding assay and structure data

C Tan, S Takada - Journal of chemical theory and computation, 2018 - ACS Publications
How transcription factors (TFs) recognize their DNA sequences is often investigated
complementarily by high-throughput protein binding assays and by structural biology …

Prediction of DNA-binding residues from sequence

Y Ofran, V Mysore, B Rost - Bioinformatics, 2007 - academic.oup.com
Motivation: Thousands of proteins are known to bind to DNA; for most of them the
mechanism of action and the residues that bind to DNA, ie the binding sites, are yet …

LZerD webserver for pairwise and multiple protein–protein docking

C Christoffer, S Chen, V Bharadwaj… - Nucleic Acids …, 2021 - academic.oup.com
Protein complexes are involved in many important processes in living cells. To understand
the mechanisms of these processes, it is necessary to solve the 3D structures of the protein …

Bioinformatic analysis of the protein/DNA interface

B Schneider, J Černý, D Svozil, P Čech… - Nucleic Acids …, 2014 - academic.oup.com
To investigate the principles driving recognition between proteins and DNA, we analyzed
more than thousand crystal structures of protein/DNA complexes. We classified protein and …