Molecular Dynamics of Proteins

Molecular dynamics refers to a computer simulation method that enables the study of physical movements of molecules and atoms. Here is the latest research on molecular dynamics simulation of proteins.

April 18, 2021

Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human α-thrombin.

International Journal of Biological Macromolecules
Romualdo TroisiFilomena Sica
April 18, 2021
Review

Investigation of protein-ligand complexes by ligand-based NMR methods.

Carbohydrate Research
Cristina Di CarluccioAlba Silipo
April 17, 2021
Preprint
Open Access

Generation of photocaged nanobodies for in vivo applications using genetic code expansion and computationally guided protein engineering

BioRxiv : the Preprint Server for Biology
J. M. O'SheaSebastian Greiss
April 18, 2021

Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor.

Proteins
Julián M DelgadoSameer Varma
April 18, 2021

Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.

Journal of Molecular Modeling
Debarati PaulShubhra Ghosh Dastidar
April 18, 2021

Inferring Metal Binding Sites in Flexible Regions of Proteins.

Proteins
Aditi Garg, Debnath Pal
April 18, 2021

Rational antibody design for undruggable targets using kinetically controlled biomolecular probes.

Science Advances
Carolina L TrkuljaOwe Orwar
April 17, 2021

Capturing the Complete Reaction Profile of a C-H Bond Activation.

Journal of the American Chemical Society
David GygiDaniel G Nocera
April 17, 2021

Exploring the Conformational Landscape of the Neh4 and Neh5 Domains of Nrf2 Using Two Different Force Fields and Circular Dichroism.

Journal of Chemical Theory and Computation
Megan ChangWing-Yiu Choy
April 16, 2021
Preprint
Open Access

Reactive and Inelastic Scattering Dynamics of Hyperthermal O and O2 from a Carbon Fiber Network

ChemRxiv
Savio PoovathingalTimothy Minton
April 16, 2021

Curcumin Can Bind and Interact with CRP: An in silico Study.

Advances in Experimental Medicine and Biology
Neda ShakourAmirhossein Sahebkar
April 16, 2021

Human DND1-RRM2 forms a non-canonical domain swapped dimer.

Protein Science : a Publication of the Protein Society
Pooja Kumari, Neel Sarovar Bhavesh
April 16, 2021

Arabinogalactan glycoprotein dynamics during the progamic phase in the tomato pistil.

Plant Reproduction
Cecilia Monserrat Lara-Mondragón, Cora A MacAlister
April 16, 2021

Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria.

Journal of Biomolecular Structure & Dynamics
Joao P M SpadetoArlan S Goncalves

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