Macromolecular modeling and design in Rosetta: recent methods and frameworks

JK Leman, BD Weitzner, SM Lewis, J Adolf-Bryfogle… - Nature …, 2020 - nature.com
The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

Coarse-grained protein models and their applications

S Kmiecik, D Gront, M Kolinski, L Wieteska… - Chemical …, 2016 - ACS Publications
The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Nanodiscs in membrane biochemistry and biophysics

IG Denisov, SG Sligar - Chemical reviews, 2017 - ACS Publications
Membrane proteins play a most important part in metabolism, signaling, cell motility,
transport, development, and many other biochemical and biophysical processes which …

Lipid–protein interactions are unique fingerprints for membrane proteins

V Corradi, E Mendez-Villuendas, HI Ingólfsson… - ACS central …, 2018 - ACS Publications
Cell membranes contain hundreds of different proteins and lipids in an asymmetric
arrangement. Our current understanding of the detailed organization of cell membranes …

CG2AT2: an enhanced fragment-based approach for serial multi-scale molecular dynamics simulations

ON Vickery, PJ Stansfeld - Journal of chemical theory and …, 2021 - ACS Publications
Coarse-grained molecular dynamics provides a means for simulating the assembly and
interactions of macromolecular complexes at a reduced level of representation, thereby …

[BOOK][B] Introduction to proteins: structure, function, and motion

A Kessel, N Ben-Tal - 2018 - taylorfrancis.com
Introduction to Proteins provides a comprehensive and state-of-the-art introduction to the
structure, function, and motion of proteins for students, faculty, and researchers at all levels …

An integrated framework advancing membrane protein modeling and design

RF Alford, J Koehler Leman, BD Weitzner… - PLoS computational …, 2015 - journals.plos.org
Membrane proteins are critical functional molecules in the human body, constituting more
than 30% of open reading frames in the human genome. Unfortunately, a myriad of …

[HTML][HTML] Membrane proteins structures: A review on computational modeling tools

JG Almeida, AJ Preto, PI Koukos, AMJJ Bonvin… - … et Biophysica Acta (BBA …, 2017 - Elsevier
Abstract Background Membrane proteins (MPs) play diverse and important functions in
living organisms. They constitute 20% to 30% of the known bacterial, archaean and …

Determinants of endoplasmic reticulum-to-lipid droplet protein targeting

MJ Olarte, S Kim, ME Sharp, JMJ Swanson… - Developmental cell, 2020 - cell.com
Lipid droplet (LD) formation from the endoplasmic reticulum (ER) is accompanied by the
targeting and accumulation of specific hydrophobic, membrane-embedded proteins on LDs …

Endogenous ion channels expressed in human embryonic kidney (HEK-293) cells

J Zhang, H Yuan, X Yao, S Chen - Pflügers Archiv-European Journal of …, 2022 - Springer
Mammalian expression systems, particularly the human embryonic kidney (HEK-293) cells,
combined with electrophysiological studies, have greatly benefited our understanding of the …