这一方法应用在蛋白质分子力场上的经典之作当属发表于Nature Methods的CHARMM36m: an improved force field for folded and intrinsically disordered proteins。 Huang, J., Rauscher, S., Nawrocki, G. et al. CHARMM36m: an improved force field for folded and intrinsically disordered proteins. Nat ...
R. Crompton, Interpolating the free energy density differences of reweighting methods [arXiv:hep-lat/0301001]; M. D'Elia and M. P. Lombardo, Finite density QCD via imaginary chemical potential, Phys. Rev. D67 (2003) 014505 [arXiv:hep-lat/0209146]; Ph. de Forcrand and O. Philipsen, ...
简单来说,Representation-based methods的思路是从领域泛化的角度出发的:既然confounders影响了个体所接受的策略(X->T),进而导致treatment组和control组的协变量不平衡,那么干脆就学一个新的表征,该表征在treatment组和control组的分布平衡,且尽可能保留对Y的预测能力,同时丢掉与预测T有关的信息(把X->T这条边干掉,也...
展开 关键词: Computational methods in statistical physics and nonlinear dynamics Molecular dynamics and particle methods Viscosity of liquids diffusive momentum transport DOI: 10.1103/PhysRevLett.95.040603 被引量: 8 年份: 2005 收藏 引用 批量引用 报错 分享 全部...
A toolkit of python scripts "PyReweighting" is provided to facilitate the reweighting of accelerated molecular dynamics (aMD) simulations. PyReweighting implements a list of commonly used reweighting methods, including (1) exponential average that reweights trajectory frames by the Boltzmann factor of ...
Is there anyway to avoid repetitive class instantiations for all methods in the cpp file? Is there any way in which to simplify the explicit statement of the class when implementing methods in the cpp file that was previously contracted in the h file? Something like... There isn't, but a...
The methods presented in this publication are ideally suited for event-wise uncertainty estimates and can readily be used in arbitrary theoretical and experimental analyses. An extension to next-to-next-to-leading-order QCD calcu- lations possibly dressed with parton showers, as presented in [16,...
Matching and reweighting methods, notably those based on the propensity score, are frequently used to reduce the degree of imbalance in observed characteristics when estimating clinical efficacy of a treatment in observational studies and can be used when comparing data from a single-arm trial and ...
Here a simple, useful, modular approach and software suite designed for statistical reweighting and analysis of equilibrium ensembles is presented. Statistical reweighting is useful and sometimes necessary for analysis of equilibrium enhanced sampling methods, such as umbrella sampling or replica exchange, ...
First, we show that many commonly used TSCS methods imply an assumption that each unit's non-treatment potential outcomes in the post-treatment period are linear in that unit's pre-treatment outcomes and its time-invariant covariates. Under this assumption, we introduce the mean balancing method...