Publications by Viacheslav Bolnykh

A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Sandy Sanchez Alonso, Ulf Anders Hagfeldt, Dan Ren, Hong Zhang, Linfeng Pan, Paramvir Ahlawat, Anurag Krishna

Cost management and toxic waste generation are two key issues that must be addressed before the commercialization of perovskite optoelectronic devices. We report a ground-breaking strategy for eco-friendly and cost-effective fabrication of highly efficient ...

Nature Research2022

Recent Advances in First-Principles Based Molecular Dynamics

Ursula Röthlisberger, Viacheslav Bolnykh, Justin Villard, François Louis Mouvet

First-principles molecular dynamics (FPMD) and its quantum mechanical-molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time dynamics of a broad variety of systems in their ground as well as electronically excited states. The co ...

AMER CHEMICAL SOC2022

Expanding the boundaries of ligand-target modeling by exascale calculations

Ursula Röthlisberger, Viacheslav Bolnykh

Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High-performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exas ...

WILEY2021

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Simone Meloni, Viacheslav Bolnykh, Michele Parrinello, Paolo Carloni

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Ursula Röthlisberger, Simone Meloni, Viacheslav Bolnykh, Thomas Beck, Paolo Carloni

CLC channels and transporters conduct or transport various kinds of anions, with the exception of fluoride, which acts as an effective inhibitor. Here, we performed sub-nanosecond DFT-based QM/MM simulations of the E. coli anion/proton exchanger ClC-ec1 an ...

AMER CHEMICAL SOC2020

MiMiC: Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Paolo Carloni

FRONTIERS MEDIA SA2020

Biomolecular Simulation: a Perspective from High Performance Computing

Ursula Röthlisberger, Viacheslav Bolnykh, Paolo Carloni

High-Performance Computing is impacting on all biomedical sciences, including molecular biophysics. Here, we describe general parallel computing strategies (multi-threading and distributed computing) used in all the natural sciences, including molecular bi ...

WILEY-V C H VERLAG GMBH2020

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Paolo Carloni

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

AMER CHEMICAL SOC2019

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Jógvan Magnus Olsen, Paolo Carloni

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...

2019