Results 31 to 40 of about 2,036,207 (293)
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics [PDF]
Journal of Chemical Theory and Computation, 2010 An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038-2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt to overcome the sampling issues encountered with ...
Williams, Sarah L +2 more
openaire +3 more sources
Nature Communications, 2020 Multidimensional electronic spectroscopy techniques still have many limitations. Here, the authors introduce a 2D electronic spectroscopy technique that uses broadband, synchronized mode-locked lasers to study dynamics on a wide range of timescales.
JunWoo Kim +3 more
doaj +1 more source
Scientific Reports, 2022 In the quest for more effective radiation treatment options that can improve both cell killing and healthy tissue recovery, combined radiation therapies are lately in the spotlight.
Pilar López-Nieva +8 more
doaj +1 more source
Dynamic Heterogeneity in Fully Miscible Blends of Polystyrene with Oligostyrene [PDF]
, 2013 Binary blends of polystyrene with oligostyrene are perfectly miscible (χ=0) yet dynamically heterogeneous. This is evidenced by independent probing of the dipole relaxation perpendicular to the backbone by dielectric spectroscopy and molecular dynamics ...
Floudas, George +2 more
core +1 more source
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
core +2 more sources
Molecular Dynamics of Yukawa System using the Fast Multipole Method [PDF]
, 2001 In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari +3 more
core +1 more source
Excitonic Bloch–Siegert shift in CsPbI3 perovskite quantum dots
Nature Communications, 2022 Observation of a Bloch-Siegert shift has remained elusive. Here, Wu et al, reports spin-selective Bloch-Siegert shift in lead halide perovskite quantum dots, and highlights the importance of many-body interactions in correctly modeling the shift.
Yuxuan Li +8 more
doaj +1 more source
Exploiting volumetric wave correlation for enhanced depth imaging in scattering medium
Nature Communications, 2023 The authors achieve ultrahigh resolution and depth volumetric imaging in complex media by recording a volumetric reflection matrix covering individual wavelengths and angles and developing reconstruction algorithms based on volumetric wave correlation.
Ye-Ryoung Lee +4 more
doaj +1 more source
Orientational relaxations in solid (1,1,2,2)tetrachloroethane [PDF]
, 2016 We employ dielectricspectroscopy and molecular dynamic simulations to investigate the dipolar dynamics in the orientationally disordered solid phase of (1,1,2,2)tetrachloroethane.
Macovez, Roberto +6 more
core +3 more sources
Scientific Reports, 2018 Glucocorticoid receptor (GR) is a hormone-activated transcription regulatory protein involved in metabolism as well as adrenocortical responses to psychosocial stress.
Sho Oasa +5 more
doaj +1 more source