Molecular design software

Molecular design software is software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to… (More)
Wikipedia

Related topics

Related topics

47 relations
AbaloneAscalaph DesignerAssisted Model Building with Energy Refinement (AMBER)Avogadro
(More)

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2009
2009
Cluster expansion models for flexible-backbone protein energetics
Protein structure prediction and design often involve discrete modeling of side-chain conformations on structural templates… (More)
Is this relevant?
2008
2008
Algorithm for backrub motions in protein design
MOTIVATION The Backrub is a small but kinematically efficient side-chain-coupled local backbone motion frequently observed in… (More)
  • figure 1
  • table 1
  • figure 2
  • table 2
  • figure 3
Is this relevant?
2007
2007
Positive and Negative Design in Stability and Thermal Adaptation of Natural Proteins
The aim of this work is to elucidate how physical principles of protein design are reflected in natural sequences that evolved in… (More)
  • table 1
Is this relevant?
Highly Cited
2006
Highly Cited
2006
CUPSAT: prediction of protein stability upon point mutations
CUPSAT (Cologne University Protein Stability Analysis Tool) is a web tool to analyse and predict protein stability changes upon… (More)
  • figure 1
  • figure 2
Is this relevant?
2006
2006
Improved Pruning algorithms and Divide-and-Conquer strategies for Dead-End Elimination, with application to protein design
MOTIVATION Structure-based protein redesign can help engineer proteins with desired novel function. Improving computational… (More)
  • figure 1
  • figure 2
  • figure 3
  • table 1
  • table 2
Is this relevant?
2006
2006
Dramatic performance enhancements for the FASTER optimization algorithm
FASTER is a combinatorial optimization algorithm useful for finding low-energy side-chain configurations in side-chain placement… (More)
  • table 1
  • table 2
Is this relevant?
2005
2005
Oligomeric protein structure networks: insights into protein-protein interactions
Protein-protein association is essential for a variety of cellular processes and hence a large number of investigations are being… (More)
  • table 1
  • table 2
  • table 3
  • table 4
Is this relevant?
Highly Cited
2004
Highly Cited
2004
A neural-network-based method for predicting protein stability changes upon single point mutations
MOTIVATION One important requirement for protein design is to be able to predict changes of protein stability upon mutation… (More)
Is this relevant?
Highly Cited
2003
Highly Cited
2003
Exact rotamer optimization for protein design
Computational methods play a central role in the rational design of novel proteins. The present work describes a new hybrid exact… (More)
  • figure 1
  • table 1
  • figure 2
  • table 2
  • table 3
Is this relevant?
Highly Cited
2000
Highly Cited
2000
Conformational splitting: A more powerful criterion for dead-end elimination
Dead-end elimination (DEE) is a powerful theorem for selecting optimal protein side-chain orientations from a large set of… (More)
  • figure 1
  • figure 2
  • table I
  • table II
  • figure 5
Is this relevant?