Paul Maragakis
- Improved side‐chain torsion potentials for the Amber ff99SB protein force field
2010/03/10 by Kresten Lindorff‐Larsen, Stefano Piana, Kim Palmo +5 · 82 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Protein Structure and Dynamics #Advanced NMR Techniques and Applications #Enzyme Structure and Function
- Atomic-Level Characterization of the Structural Dynamics of Proteins
2010/10/14 by David E. Shaw, Paul Maragakis, Kresten Lindorff‐Larsen +8 · 6 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Chemistry · #Protein Structure and Dynamics #Enzyme Structure and Function #RNA and protein synthesis mechanisms #Molecular dynamics #Protein folding #Protein dynamics #Folding (DSP implementation) #Dynamics (music) #Chemistry #Protein structure #Chemical physics #WW domain #Biophysics #Crystallography #Physics #Computational chemistry #Biology #Biochemistry
- A deep-learning view of chemical space designed to facilitate drug discovery
2020/02/07 by Paul Maragakis, Hunter Nisonoff, Maragakis, Paul +5 · 2 citations
Computer Science · Mathematics · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #cs.LG #stat.ML
- Electronic structure of overstretched DNA
2002/10/30 by Paul Maragakis, Ryan Lee Barnett, Ryan Barnett +3 · 2 citations
Biochemistry, Genetics and Molecular Biology · Engineering · Physics and Astronomy · #DNA and Nucleic Acid Chemistry #Force Microscopy Techniques and Applications #Nanopore and Nanochannel Transport Studies #cond-mat.mtrl-sci
- Millisecond-scale molecular dynamics simulations on Anton
2009/01/01 by David E. Shaw, K. J. Bowers, Edmond Chow +19 · 1 citation
Biochemistry, Genetics and Molecular Biology · Agricultural and Biological Sciences · Materials Science · Chemistry · #Protein Structure and Dynamics #Plant nutrient uptake and metabolism #Enzyme Structure and Function #Millisecond #Molecular dynamics #Computer science #Supercomputer #Scale (ratio) #Software #Computational science #Parallel computing #Physics #Computational chemistry #Chemistry