Salts Influence IDP Properties by Modulating the Population of Conformational Clusters [0.03%]
盐通过调节构象簇的群体来影响IDP特性
Lipika Baidya,Hiranmay Maity,Govardhan Reddy
Lipika Baidya
Salts readily alter the physical properties of intrinsically disordered proteins (IDPs) rich in charged residues. Using a coarse-grained IDP model and computer simulations, we investigated how salts affect the heterogeneous conformational e...
Quantitative Interpretation of Transverse Spin Relaxation by Translational Diffusion in Liquids [0.03%]
由液体中的平移扩散对横向自旋弛豫的定量解释
Yusuke Okuno
Yusuke Okuno
Intermolecular spin relaxation by translational diffusion of spin pairs has been widely used to study the properties of biomolecules in liquids. Notably, solvent paramagnetic relaxation enhancement (sPRE) arising from paramagnetic cosolutes...
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates [0.03%]
IMERGE-FEP：使用化学中间体改进相对自由能计算的收敛性
Linde Schoenmaker,Daan A Jiskoot,Jenke Scheen et al.
Linde Schoenmaker et al.
Alchemical free energy calculations are becoming an increasingly prevalent tool in drug discovery efforts. Over the past decade, significant progress has been made in automating various aspects of this technique. However, one aspect hamperi...
Conformational Stability at Low Temperatures Using Single Protein Nanoaperture Optical Tweezers [0.03%]
低温下的构象稳定性研究使用单蛋白纳米孔光学镊子技术
Keiran Letwin,Matthew Peters,Reuven Gordon
Keiran Letwin
Nanoaperture optical tweezers allow for trapping single proteins and detecting their conformational changes without modifying the protein, i.e., being free from labels or tethers. While past works have used laser heating as a way to vary th...
Strong Membrane Permeabilization Activity Can Reduce Selectivity of Cyclic Antimicrobial Peptides [0.03%]
较强的膜通透化活性可以降低环状抗菌肽的选择性
Katharina Beck,Janina Nandy,Maria Hoernke
Katharina Beck
Selectivity is a key requirement for membrane-active antimicrobials to be viable in therapeutic contexts. Therefore, the rational design or suitable selection of new compounds requires adequate mechanistic understanding of peptide selectivi...
Comparative Study of Isomeric TFSI and FPFSI Anions in Li-Ion Electrolytes Using Quantum Chemistry and Ab Initio Molecular Dynamics [0.03%]
量子化学和从头算分子动力学在锂离子电解质中对比研究同分异构的TFSI和FPFSI阴离子
Piotr Kubisiak,Domantas Narkevičius,Chiara Nicotri et al.
Piotr Kubisiak et al.
Two isomeric anions used in Li-ion conducting electrolytes, TFSI and FPFSI, have been compared through quantum-chemical calculations. The FPFSI anion has more low-energy conformers, and its asymmetry leads to an increased number of possible...
Thermal Conductivity and Thermal Diffusivity of Molten Salts: Insights from Molecular Dynamics Simulations and Fundamental Bounds [0.03%]
熔盐的热导率和热扩散率：分子动力学模拟与基本界限的见解
C Cockrell,M Withington,H L Devereux et al.
C Cockrell et al.
We use extensive molecular dynamics simulations to calculate the thermal conductivity and thermal diffusivity in three common molten salts, LiF, LiCl, and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity,...
Maximum Likelihood Analysis of Diffusing Molecules with Conformational Dynamics in Single-Molecule FRET [0.03%]
具有构象动力学的单分子FRET中扩散分子的最大似然分析
Irina V Gopich,John M Louis,Hoi Sung Chung
Irina V Gopich
In single-molecule Förster resonance energy transfer (FRET) experiments, characterizing conformational dynamics from photon bursts emitted by diffusing molecules can be challenging due to the interplay of molecular transitions, translation...
Characteristics of Enthalpy Relaxation in Glassy d-Mannitol by Nanocalorimetry [0.03%]
纳米量热法测定甘露醇玻璃态的焓松弛特征
Zijian Wang,John H Perepezko
Zijian Wang
d-Mannitol has attracted significant interest as a model system for understanding polyamorphism. In this study, the characteristics of enthalpy relaxation in d-mannitol glass are investigated using high-rate, high-precision nanocalorimetry ...
Impact of a Cancer-Associated Mutation on Poly(ADP-ribose) Polymerase1 Inhibition [0.03%]
癌症相关突变对多聚(ADP核糖)聚合酶1抑制的影响
Neel Shanmugam,Shubham Chatterjee,G Andrés Cisneros
Neel Shanmugam
Poly(ADP-ribose) polymerase1 (PARP1) plays a vital role in DNA repair, and its inhibition in cancer cells may cause cell apoptosis. In this study, we investigated the effects of a PARP1 variant, V762A, which is strongly associated with seve...