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Biophysical simulations

Activity Determinants of Helical Antimicrobial Peptides: A Large-Scale Computational Study

Yi He, Themis Lazaridis

Maintenance of muscle strength retains a normal metabolic cost in simulated walking after transtibial limb loss

Elizabeth Russell Esposito, Ross H. Miller

Mapping the Conformational Dynamics and Pathways of Spontaneous Steric Zipper Peptide Oligomerization

Dirk Matthes, Vytautas Gapsys, Venita Daebel, Bert L. de Groot

Deciphering the ATP-binding mechanism(s) in NLRP-NACHT 3D models using structural bioinformatics approaches

Jitendra Maharana, Debashis Panda, Sachinandan De

Evaluating Molecular Mechanical Potentials for Helical Peptides and Proteins

Erik J. Thompson, Allison J. DePaul, Sarav S. Patel, Eric J. Sorin

Molecular simulations and Markov state modeling reveal the structural diversity and dynamics of a theophylline-binding RNA aptamer in its unbound state

Becka M. Warfield, Peter C. Anderson

Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

Biswa Ranjan Meher, Anshuman Dixit, George R. Bousfield, Gerald H. Lushington

Quality improvement of surface triangular mesh using a modified Laplacian smoothing approach avoiding intersection

Tiantian Liu, Minxin Chen, [ ... ], Benzhuo Lu

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

Federico Fogolari, Alessandra Corazza, [ ... ], Gennaro Esposito

Comprehensive in silico analysis and molecular dynamics of the superoxide dismutase 1 (SOD1) variants related to amyotrophic lateral sclerosis

Gabriel Rodrigues Coutinho Pereira, Bárbara de Azevedo Abrahim Vieira, Joelma Freire De Mesquita

Simulating Metabolism with Statistical Thermodynamics

William R. Cannon

Enhancing Protein Adsorption Simulations by Using Accelerated Molecular Dynamics

Christian Mücksch, Herbert M. Urbassek

Atomic-Level Characterization of the Activation Mechanism of SERCA by Calcium

L. Michel Espinoza-Fonseca, David D. Thomas

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