Simon Olsson
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Explore the profile of Simon Olsson including associated specialties, affiliations and a list of published articles.
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Articles
36
Citations
806
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Recent Articles
1.
Moqvist S, Chen W, Schreiner M, Nuske F, Olsson S
J Chem Theory Comput
. 2025 Feb;
21(5):2535-2545.
PMID: 39988824
Using normalizing flows and reweighting, Boltzmann generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce thermodynamic interpolation (TI),...
2.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noe F, et al.
Mol Inform
. 2023 Oct;
43(1):e202300262.
PMID: 37833243
The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient...
3.
Pasarkar A, Bencomo G, Olsson S, Dieng A
J Chem Phys
. 2023 Oct;
159(14).
PMID: 37823459
Molecular dynamics (MD) is the method of choice for understanding the structure, function, and interactions of molecules. However, MD simulations are limited by the strong metastability of many molecules, which...
4.
Ratswohl C, Garcia C, Ahmad A, Gonschior H, Lebedin M, Silvis C, et al.
Eur J Immunol
. 2023 Jul;
53(10):e2350408.
PMID: 37435628
The structure-based design of antigens holds promise for developing vaccines with higher efficacy and improved safety profiles. We postulate that abrogation of host receptor interaction bears potential for the improvement...
5.
Atance S, Diez J, Engkvist O, Olsson S, Mercado R
J Chem Inf Model
. 2022 Oct;
62(20):4863-4872.
PMID: 36219571
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to fine-tune graph-based deep generative models for...
6.
Hempel T, Olsson S, Noe F
Curr Opin Struct Biol
. 2022 Sep;
77:102458.
PMID: 36162297
With recent advances in structural biology, including experimental techniques and deep learning-enabled high-precision structure predictions, molecular dynamics methods that scale up to large biomolecular systems are required. Current state-of-the-art approaches...
7.
Chakrabarti K, Olsson S, Pratihar S, Giller K, Overkamp K, Lee K, et al.
Nat Commun
. 2022 Jul;
13(1):3792.
PMID: 35778416
Partner recognition in protein binding is critical for all biological functions, and yet, delineating its mechanism is challenging, especially when recognition happens within microseconds. We present a theoretical and experimental...
8.
Hempel T, Raich L, Olsson S, Azouz N, Klingler A, Hoffmann M, et al.
Chem Sci
. 2022 Apr;
12(3):983-992.
PMID: 35382133
The entry of the coronavirus SARS-CoV-2 into human lung cells can be inhibited by the approved drugs camostat and nafamostat. Here we elucidate the molecular mechanism of these drugs by...
9.
Kolloff C, Mazur A, Marzinek J, Bond P, Olsson S, Hiller S
J Magn Reson
. 2022 Apr;
338:107196.
PMID: 35367892
Biomolecular spin relaxation processes, such as the NOE, are commonly modeled by rotational τ-tumbling combined with fast motions on the sub-τ timescale. Motions on the supra-τ timescale, in contrast, are...
10.
Genheden S, Mardh A, Lahti G, Engkvist O, Olsson S, Kogej T
Mol Inform
. 2022 Feb;
41(8):e2100294.
PMID: 35122702
We present machine learning models for predicting the chemical context for Buchwald-Hartwig coupling reactions, i. e., what chemicals to add to the reactants to give a productive reaction. Using reaction...