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Showing 1 to 4 of 4 for “"biomolecular modeling"”.
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Biomolecular Modeling at Scale
… This work introduces deep learning methods for biomolecular modeling at scale, designed for efficiency, adaptability, and accessibility. The early chapters present models developed in the general molecular domain, including prediction of structure and interactions for proteins, nucleic acids, …
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Improving of the accuracy and efficiency of implicit solvent models in Biomolecular Modeling
Biomolecular Modeling is playing an important role in many practical applications such as biotechnology and structure-based drug design. One of the essential requirements of Biomolecular modeling is an accurate description of the solvent (water). The challenge is to make this description …
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Application of the Theory of Elasticity to Modeling of Protein -Dna Interactions
A versatile approach to modeling the conformations and energetics of DNA loops is presented. The model is based on the classical theory of elasticity, modified to describe the intrinsic twist and curvature of DNA, the DNA bending anisotropy, and electrostatic properties. All the model parameters …
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Investigating the effect of charge hydration asymmetry and incorporating it in continuum solvation framework
One of the essential requirements of biomolecular modeling is an accurate description of water as a solvent. The challenge is to make this description computationally facile -- reasonably fast, simple, robust and easy to incorporate into existing software packages, yet accurate. The most rigorous …