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Organizers: Kwangho Nam, Guohui Li

Location: Virtual Zoom Rooms Only (VZR)

Symposia Schedule


Protein Dynamics in Enzyme Design and Evolution
Gerardo A. Cisneros, Presiding

4:30. Evolutionary origins of enzymatic specificity and dynamics.
M. Wolf-Watz

5:00. Directed evolution of decarboxylase to carboxylation based on
mutagenesis of amino acid residues in non-catalytic region. S. Xue

5:30. Harnessing conformational dynamics to engineer new enzymes.
S.C. Kamerlin

6:00. How directed and natural evolution helps us understand the
enzyme design problem: studies with rare event methods.
S.D. Schwartz


Allostery in Molecular Recognition
Giulia Palermo, Presiding

7:00. Structural dynamics mediate tandem substrate recognition
and allostery in a peptide synthetase domain. S. Mishra, A.
Kancherla, K. Marincin, S. Nerli, N. Sgourakis, G. Bouvignes,
D.P. Dowling, D. Frueh

7:30. Molecular recognition by proteins: The dark energy of
proteins comes to light. J.A. Caro, A.J. Wand

8:00. Molecular simulations of SARS-CoV-2 and HIV viral
particles. A. Yu, G.A. Voth

8:30. Mechanism of tripeptide trimming by γ-secretase.
A. Bhattarai, S. Devkota, H. Do, J. Wang, S. Bhattarai, M.S.
Wolfe, Y. Miao


Conformational Plasticity in Enzyme/Protein Function
Magnus Wolf-Watz, Presiding

10:30. Conformational regulation in enzyme design. S. Osuna,
M.Á. Maria-Solano, J. Iglesias-Fernández

11:00. Coordinated conformational and interaction network
changes in regulating activity of α-subunit of tryptophan synthase.
C. Chang, D.D. Boehr, Y. Bosken

11:30. Catalytic principles from natural enzymes for design of
synthetic catalysts. W. Li

12:00. Computational mutational analysis of two APOBEC3 family
enzymes. M.A. Hix, A. Gaba, S. Suhail, F. Morcos, L. Chelico,
G.A. Cisneros


Protein Dynamics in Enzyme Mechanisms
Dan T. Major, Presiding


2:30. Photothermal excitation of a network of coupled motions in
dihydrofolate reductase accelerates catalysis. R.B. Dyer

3:00. Using pressure and temperature to probe enzyme plasticity.
R.W. Penhallurick, T. Ichiye

3:30. Elucidating the role of scaffold dynamics in enzyme function
via electric field calculations. V. Vaissier


Emerging Approaches for Enzyme Mechanism Study
Toshiko Ichiye, Presiding

4:30. Treating backbone flexibility in enzyme active site
design with a backbone-centered neural network statistical
energy function. H. Liu, Y. Chen, Q. Chen

5:00. The impression of a non-existing catalytic effect: The
role of CotB2 in guiding the complex biosynthesis of
cyclooctat-9-en-7-ol. K. Raz, D.T. Major

5:30. Machine learning assisted free energy simulation of
solution: Phase and enzyme reactions. X. Pan, J. Yang, Y.
Mei, K. Nam, Y. Shao

6:00. Examining the interplay between enzyme active site
dynamics and the vibrational properties of bound substrate
analogs. T.D. Hill, H. Lepird, S. Basnet, J.A. Hughes, B.W.
Rightnowar, D.A. Price, J. Zhu, C.J. Brazel, Z. Du, C.M.
Ragain, S.D. Moran


Emerging Approaches for Enzyme Mechanism Study
Yihan Shao, Presiding

7:00. Plasticity and function of CRISPR-Cas9: Atomistic scale
simulations decrypt the molecular side of the gene editing
revolution. G. Palermo

7:30. Allosteric motions of the CRISPR-Cas9 endonuclease
probed by NMR and molecular dynamics. K.W. East,
G.P. Lisi

8:00. Tuning the catalytic activity of the synthetic enzyme
KE15 with DNA. Y. Zheng, V. Vaissier