Energy landscapes for proteins: From single funnels to multifunctional systems
This report advances the hypothesis that multifunctional systems may be associated with
multifunnel potential and free energy landscapes, with particular focus on biomolecules. It …
multifunnel potential and free energy landscapes, with particular focus on biomolecules. It …
A computational assay of estrogen receptor α antagonists reveals the key common structural traits of drugs effectively fighting refractory breast cancers
M Pavlin, A Spinello, M Pennati, N Zaffaroni, S Gobbi… - Scientific reports, 2018 - nature.com
Somatic mutations of the Estrogen Receptor α (ERα) occur with an up to 40% incidence in
ER sensitive breast cancer (BC) patients undergoing prolonged endocrine treatments …
ER sensitive breast cancer (BC) patients undergoing prolonged endocrine treatments …
An alternative conformation of ERβ bound to estradiol reveals H12 in a stable antagonist position
PCT Souza, LC Textor, DC Melo, AS Nascimento… - Scientific reports, 2017 - nature.com
The natural ligand 17β-estradiol (E2) is so far believed to induce a unique agonist-bound
active conformation in the ligand binding domain (LBD) of the estrogen receptors (ERs) …
active conformation in the ligand binding domain (LBD) of the estrogen receptors (ERs) …
pH and the breast cancer recurrent mutation D538G affect the process of activation of estrogen receptor α
Estrogen receptor α (ERα) is a regulatory protein that can access a set of distinct structural
configurations. ERα undergoes extensive remodeling as it interacts with different agonists …
configurations. ERα undergoes extensive remodeling as it interacts with different agonists …
Activation helix orientation of the estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulations
F Fratev - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
In recent years, the nuclear receptors (NR) dynamics have been studied extensively by
various approaches. However, the transition path of helix 12 (H12) to an agonist or an …
various approaches. However, the transition path of helix 12 (H12) to an agonist or an …
Theoretical modeling of multiprotein complexes by iSPOT: Integration of small-angle X-ray scattering, hydroxyl radical footprinting, and computational docking
Structural determination of protein-protein complexes such as multidomain nuclear
receptors has been challenging for high-resolution structural techniques. Here, we present a …
receptors has been challenging for high-resolution structural techniques. Here, we present a …
A practical guide to iSPOT modeling: an integrative structural biology platform
Integrative structure modeling is an emerging method for structural determination of protein-
protein complexes that are challenging for conventional structural techniques. Here, we …
protein complexes that are challenging for conventional structural techniques. Here, we …
Coarse-grained molecular modeling of the solution structure ensemble of dengue virus nonstructural protein 5 with small-angle X-ray scattering intensity
G Zhu, WG Saw, A Nalaparaju… - The Journal of Physical …, 2017 - ACS Publications
An ensemble-modeling scheme incorporating coarse-grained simulations with experimental
small-angle X-ray scattering (SAXS) data is applied to dengue virus 2 (DENV2) …
small-angle X-ray scattering (SAXS) data is applied to dengue virus 2 (DENV2) …
AR+ breast cancer treatment methods
G Hattersley, S Jamal, YU Ziyang, C Miller… - US Patent …, 2023 - Google Patents
A method for treating AR+ breast cancer in a subject comprising administering to the subject
an AR agonist (eg, SARMs such as RAD140), or in combination with one or more …
an AR agonist (eg, SARMs such as RAD140), or in combination with one or more …
Integrative SAXS‐Driven Computational Modeling of Biomolecular Complexes
This chapter focuses on methodological developments aiming to interpret small‐angle X‐ray
scattering (SAXS) data for topological structure characterization of large biomolecular …
scattering (SAXS) data for topological structure characterization of large biomolecular …