138 citations · 201 across the 7 of their papers we have counts for
7 papers
Autonomous artificial intelligence discovers mechanisms of molecular self-organization in virtual experiments
Hendrik Jung, Roberto Covino, A Arjun +2
Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mech…
Solvent reaction coordinate for an S2 reaction
Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2
We study the prototypical SN2 reaction Cl + CHCl CHCl + Cl in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…
Solid-solid phase equilibria in the NaCl-KCl system
Jamshed Anwar, Christian Leitold, Baron Peters
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at…
The Generic Unfolding of a Biomimetic Polymer during Force Spectroscopy
Aviel Chaimovich, Christian Leitold, Christoph Dellago
With the help of force spectroscopy, several analytical theories aim at estimating the rate coefficient of folding for various proteins. Nevertheless, a chief bottleneck lies in th…
Nucleation and structural growth of cluster crystals
Christian Leitold, Christoph Dellago
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at…
Folding mechanism of a polymer chain with short-range attractions
Christian Leitold, Christoph Dellago
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved accord…
A string reaction coordinate for the folding of a polymer chain
Christian Leitold, Wolfgang Lechner, Christoph Dellago
We investigate the crystallization mechanism of a single, flexible homopolymer chain with short range attractions. For a sufficiently narrow attractive well, the system undergoes a…