193 citations · 194 across the 5 of their papers we have counts for
5 papers
Adaptive Protein Design Protocols and Middleware
Aymen Alsaadi, Jonathan Ash, Mikhail Titov +4
Computational protein design is experiencing a transformation driven by AI/ML. However, the range of potential protein sequences and structures is astronomically vast, even for mod…
Constrained Diffusion for Protein Design with Hard Structural Constraints
Jacob K. Christopher, Austin Seamann, Jingyi Cui +2
Diffusion models offer a powerful means of capturing the manifold of realistic protein structures, enabling rapid design for protein engineering tasks. However, existing approaches…
Molecular Dynamics Simulation of Amyloid Beta Dimer Formation
B. Urbanc, L. Cruz, F. Ding +5
Recent experiments with amyloid-beta (Abeta) peptide suggest that formation of toxic oligomers may be an important contribution to the onset of Alzheimer's disease. The toxicity of…
Can contact potentials reliably predict stability of proteins?
Jainab Kahtun, Sagar D. Khare, Nikolay V. Dokholyan
The simplest approximation of interaction potential between amino-acids in proteins is the contact potential, which defines the effective free energy of a protein conformation by a…
Folding of Cu, Zn superoxide dismutase and Familial Amyotrophic Lateral Sclerosis
Sagar D. Khare, Feng Ding, Nikolay V. Dokholyan
Cu,Zn superoxide dismutase (SOD1) has been implicated in the familial form of the neurodegenerative disease Amyotrophic Lateral Sclerosis (ALS). It has been suggested that mutant m…