Research at Uppsala University

Research project from 2020-01-01 to 2023-12-31

Several nanosafety projects have been funded by the EU (e.g. EU Nanosafety Cluster and SmartNanoTox), however, the standardized process to assess and to predict the toxicity of metal oxide nanoparticles ...

Research project from 2013-01-01 to 2016-12-31

We propose the development of a new class of accelerated recursive expansion methods for electronic structure calculations. Our aim is to substantially reduce the computational effort required by modern ...

Research project from 2015-11-01 to 2015-11-30

Conference name and location: Advancing the Frontiers of (Bio)Chemistry with Valence Bond Approaches. Uppsala University, Sweden.Time for the conference (year-month-day): 2016/06/22-24Justification of ...

Research project from 2017-02-01 to 2018-06-30

Purpose and goal: The project had two goals; (i) to establish longterm research contacts between my research group at UU and AstraZeneca and (ii) to develop the photo-SNAr reaction. Both goals have been ...

Research project from 2021-01-01 to 2024-12-31

How can we study inherently dynamic and heterogeneous architectures of protein complexes? Most techniques struggle with heterogeneous systems, especially when lowly populated states are crucial for the ...

Research project from 2015-01-01 to 2018-12-31

This project deals with computational studies in the general areas of biological catalysis and molecular recognition. We emphasize what may be called quantitative computational structural biology, where ...

Research project from 2019-01-01 to 2022-12-31

This project deals with the problem of how enzymes can be shaped by evolution to work under extreme conditions. In particular, we will address cold-adapted enzymes that are able to maintain a high catalytic ...

Research project from 2017-01-01 to 2017-03-13

G protein-coupled receptors (GPCRs) play important roles in numerous physiological processes and are important drug targets for neurological diseases. Breakthroughs in GPCR structural biology and access ...

Research project from 2018-01-01 to 2021-12-31

The project is focused on structure-based strategies for discovery of selective ligands of G protein-coupled receptors (GPCRs) and understanding of GPCR dimerization. The A1 adenosine receptor (A1R) is ...

Research project from 2014-01-01 to 2017-12-31

This project is focused on understanding GPCR dimerization and strategies to discover ligands of receptors using structure-based methods. The A2A adenosine (A2AAR) and D2 dopamine (D2DR) receptors form ...

Research project from 2014-01-01 to 2018-12-31

A major gap to understand drug performance in the intestine is the poor knowledge of the dynamics of solubilizing lipoidal nanostructures (micelles, vesicles, oil droplets) present in the intestinal fluid ...

Research project from 2016-06-01 to 2017-11-30

Purpose and goal: The aim for this project was to transfer knowledge and methods in drug discovery and development between Uppsala University and AstraZeneca Gothenburg. Specific goals in the project ...

Research project from 2015-07-01 to 2018-06-30

One important role of computer aided drug design is to guide modifications of ligands to improve binding to the protein target. Free energy perturbation (FEP) is one of the most rigorous methods to calculate ...

Research project from 2018-10-01 to 2018-11-30

Purpose and goal: Leading researchers and policy makers in academia, industry and other policy making institutions from all over the world had the opportunity to meet and discuss science and its role ...

Research project from 2013-01-01 to 2016-12-31

Field effect gas sensors have been shown to be very efficient for the detection of hydrogen containing molecules. With the right material combination in terms of catalytic metal contact and gate dielectric ...

Research project from 2012-01-01 to 2015-12-31

Three projects are proposed; two fall within molecular/organic electronics, two concern conjugation and aromaticity, and two are based on heavy Group 14 element compounds. Molecular electronic structure ...

Research project from 2017-01-01 to 2018-12-31

Allosteric regulation is fundamental to protein function. HIV-1 protease from drug-treated patients acquires multiple allosteric mutations that resist drugs profoundly with little impact on enzymatic activity ...

Research project from 2017-01-01 to 2018-12-31

We propose a computational investigation of the magnetic and vibrational properties of porphyrin molecules for diagnostic applications. Our e-science investigation builds on the use of large-scale quantum-chemical ...

Research project from 2014-01-01 to 2014-12-31

Sweden is traditionally strong in theoretical and computational chemistry. To maintain this excellence there is a need to meet on regulary basis. Earlier national meetings in this community have been successful ...

Research project from 2021-01-01 to 2024-12-31

Here I propose to build a new force field (FF) in a systematic manner where parameters are derived through Bayesian optimization and machine learning. Derivation of the FF will be done in a step-wise fashion ...

Research project from 2020-01-01 to 2023-12-31

Enzymes are spectacularly proficient catalysts, reducing the timescales of chemical reactions that drive biology from millions of years to fractions of seconds, and there is great interest in understanding ...

Research project from 2016-01-01 to 2019-12-31

THE GOAL OF THIS PROJECT is to answer some important questions related to complex dynamical surfaces, nanoparticles, and their interfaces with water – and to provide a computational strategy to enable ...

Research project from 2020-01-01 to 2023-12-31

My work is a mix of fundamental studies, method/strategy development, and applications. In the applications, the main methods used are Quantum-mechanical calculations (QM), Molecular dynamics simulations ...

Research project from 2013-01-01 to 2015-12-31

THE GOAL OF THIS PROJECT is to make it possible to answer - and answer! - some important questions relating to complex dynamical surfaces, nanoparticles, and their interfaces with water. Some new fields ...

Research project from 2012-01-01 to 2015-12-31

I plan to develop new accurate many-body potential models for the description of molecular interactions in the bulk and at liquid surfaces, primarily for the study of the molecular level distribution of ...

Research project from 2017-01-01 to 2020-12-31

This project is formulated around some outstanding features of nanoparticles that sequentially can absorb two or more photons via real intermediate long-lived electronic states to produce one shorter wavelength ...

Research project from 2016-01-01 to 2019-12-31

Enzyme’s are ”Nature’s Catalysts”, reducing the timescales of the reactions that make life possible from millions of years to fractions of seconds. Due to their importance, they have been the subjects ...

Research project from 2014-01-01 to 2016-12-31

Solar energy is by far the largest exploitable renewable energy resource available. One of the most appealing was of harvesting sunlight is photovoltaics, where sunlight is converted directly in to electricity ...

Research project from 2018-01-01 to 2021-12-31

This proposal deals with nanomaterials, and more specifically the nanochemistry of reducible metal oxides, i.e. the important class of oxide materials that adopt different oxidation states, and therefore ...

Research project from 2021-01-01 to 2024-12-31

Organic electrode materials (OEMs) are emerging as potential candidates to breakthrough scientific challenges in electrochemical energy storage. This will enable the transition to a long-term sustainable ...