Characterizing metastable states with the help of machine learning [PDF]
, 2022 Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations.
arxiv +1 more source
Developments in plant breeding for improved nutritional quality of soya beans II. Anti-nutritional factors [PDF]
, 2000 Nutritional value of most plant materials is limited by the presence of numerous naturally occurring compounds which interfere with nutrient digestion and absorption.
Clarke, E, Wiseman, J
core +1 more source
Water regulates the residence time of Benzamidine in Trypsin [PDF]
Nat. Commun. 13, 5438 (2022), 2022 The process of ligand-protein unbinding is crucial in biophysics. Water is an essential part of any biological system and yet, many aspects of its role remain elusive. Here, we simulate with state-of-the-art enhanced sampling techniques the binding of Benzamidine to Trypsin which is a much studied and paradigmatic ligand-protein system.
arxiv +1 more source
Measurement of the Proteinase Inhibitors of the Bovine Pancreas by Radioimmunoassay [PDF]
, 1976 Bovine pancreas contains two polypeptide trypsin inhibitors that are not homologous and differ in their inhibitory activity towards chymotrypsin, kallikrein, elastase, and other serine proteinases. The Kunitz inhibitor and the Kazal inhibitor are present
Fink, Edwin +2 more
core +1 more source
Trypsin inhibition by macrocyclic and open-chain variants of the squash inhibitor MCoTI-II [PDF]
, 2005 MCoTl-I and MCoTl-II from the seeds of Momordica cochinchinensis are inhibitors of trypsin-like proteases and the only known members of the large family of squash inhibitors that are cyclic and contain an additional loop connecting the amino- and the ...
Avrutina, Olga +6 more
core +1 more source
Differential in vitro and in vivo effect of barley cysteine and serine protease inhibitors on phytopathogenic microorganisms [PDF]
, 2011 Protease inhibitors from plants have been involved in defence mechanisms against pests and pathogens. Phytocystatins and trypsin/α-amylase inhibitors are two of the best characterized protease inhibitor families in plants.
Cambra Marin, Ines +5 more
core +2 more sources
The impact of physiological stress conditions on protein structure and trypsin inhibition of serine protease inhibitor Kazal type 1 (SPINK1) and its N34S variant [PDF]
, 2020 One of the most common mutations in the serine protease inhibitor Kazal type 1 (SPINK1) gene is the N34S variant which is strongly associated with chronic pancreatitis. Although it is assumed that N34S mutation constitutes a high-risk factor, the underlying pathologic mechanism is still unknown.
arxiv +1 more source
Influence of different genotypes on trypsin inhibitor levels and activity in soybeans [PDF]
, 2007 This study describes the relationship between the two major trypsin inhibitors (TI) in soybean, i.e., the Kunitz (KTI) and Bowman-Birk (BBI) trypsin inhibitors, as well as between them and the corresponding trypsin inhibitor activity (TIA).
Barać, Miroljub +4 more
core +4 more sources
Soybean Trypsin Inhibitor Activity - a review [PDF]
, 2023 Soybean (Glycine max) is one of the most important source of protein for food and feed globally. Complete utilization of protein in human and animal digestion can be reduced by certain trypsin inhibitory (TI) substances present in fresh soybeans.
BALAȘ, Simona +7 more
core +2 more sources
Multisecond ligand dissociation dynamics from atomistic simulations [PDF]
Nat. Commun. 11, 2918 (2020), 2020 Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and rate-limiting steps in protein-ligand unbinding is crucial for modern drug discovery. To achieve the enhanced sampling,
arxiv +1 more source