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Molecular design software

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

Related topics

Related topics

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

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2019
Highly Cited
2019
Conditioning by adaptive sampling for robust design
We present a new method for design problems wherein the goal is to maximize or specify the value of one or more properties of… 
2016
2016
Guaranteed Weighted Counting for Affinity Computation: Beyond Determinism and Structure
Computing the constant Z that normalizes an arbitrary distribution into a probability distribution is a difficult problem that… 
2013
2013
Chimeric Glutathione S-Transferases: Properties and Thermodynamic Stability
The ultimate goal in protein design is the creation of proteins with desired functions. We have constructed a set of engineered… 
2012
2012
Efficient and Exact MAP-MRF Inference using Branch and Bound
We propose two novel Branch-and-Bound (BB) methods to efficiently solve exact MAPMRF inference on problems with a large number of… 
Review
2009
Review
2009
Folding@Home and Genome@Home: Using distributed computing to tackle previously intractable problem
For decades, researchers have been applying computer simulation to address problems in biology. However, many of these "grand… 
2004
2004
Controlling proteolytic degradation of the methionine enriched MB-1Trp protein
Protein design is currently used for the creation of new proteins with desirable traits, which include a superior nutritional… 
Highly Cited
2004
Highly Cited
2004
A Semidefinite Programming Approach to Side Chain Positioning with New Rounding Strategies
Side chain positioning is an important subproblem of the general protein-structure-prediction problem, with applications in… 
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… 
1998
1998
Backbone flexibility in protein design theory and experiment
  • A. Su
  • 1998
  • Corpus ID: 93139240
The role of backbone flexibility in protein design was studied. First, the effect of explicit backbone motion on the selection of… 
Highly Cited
1997
Highly Cited
1997
Design of a Unique Protein Scaffold for Maquettes
Heme proteins serve a wide variety of functions in the biological milieu.1 Our approach to the study of protein structure… 
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